GENERAL INFO

Title: streptomycin_CONF348_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396283
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H39N7O12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 0.3304 -0.1626 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9149 -240.8058 -250.9135 -2.3592 9.1578 2.2540

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Energies

Energy Value Units
SCF Done: -2110.39760528 Eh
Zero-point correction 0.661435 Eh
Thermal correction to Energy 0.701740 Eh
Thermal correction to Enthalpy 0.702684 Eh
Thermal correction to Gibbs Free Energy 0.590267 Eh
Sum of electronic and zero-point Energies -2109.736170 Eh
Sum of electronic and thermal Energies -2109.695866 Eh
Sum of electronic and thermal Enthalpies -2109.694922 Eh
Sum of electronic and thermal Free Energies -2109.807338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 0.3304 -0.1626 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9149 -240.8058 -250.9135 -2.3592 9.1578 2.2539

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760529 Eh

Energy Value Units
HF -2110.3976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 0.3304 -0.1626 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9149 -240.8058 -250.9135 -2.3592 9.1578 2.2540

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760529 Eh

Energy Value Units
HF -2110.3976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 0.3304 -0.1626 1.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9149 -240.8058 -250.9135 -2.3592 9.1578 2.2540

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2110.52917722 Eh

Energy Value Units
HF -2110.5291772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9331 0.1844 -0.2115 1.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9138 -239.4534 -249.6510 -2.1879 9.4435 2.0079

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