GENERAL INFO

Title: streptomycin_CONF272_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396284
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: -2110.39760531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 0.3294 -0.1632 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9079 -240.8066 -250.9147 -2.3608 9.1556 2.2535

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760531 Eh
Zero-point correction 0.661437 Eh
Thermal correction to Energy 0.701739 Eh
Thermal correction to Enthalpy 0.702684 Eh
Thermal correction to Gibbs Free Energy 0.590275 Eh
Sum of electronic and zero-point Energies -2109.736169 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 -2109.807330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 0.3294 -0.1632 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9079 -240.8066 -250.9147 -2.3608 9.1556 2.2535

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760531 Eh

Energy Value Units
HF -2110.3976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 0.3294 -0.1632 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9079 -240.8066 -250.9147 -2.3608 9.1556 2.2535

JOB |

Energies

Energy Value Units
SCF Done: -2110.39760531 Eh

Energy Value Units
HF -2110.3976053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 0.3294 -0.1632 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9079 -240.8066 -250.9147 -2.3608 9.1556 2.2535

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2110.52917718 Eh

Energy Value Units
HF -2110.5291772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9329 0.1834 -0.2121 1.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9070 -239.4541 -249.6522 -2.1893 9.4414 2.0076

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