GENERAL INFO

Title: streptomycin_CONF359_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396282
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: -2110.39624023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 0.4930 3.8934 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4966 -243.4290 -241.8794 0.9174 -13.1628 -20.0874

JOB |

Energies

Energy Value Units
SCF Done: -2110.39624023 Eh
Zero-point correction 0.659740 Eh
Thermal correction to Energy 0.700728 Eh
Thermal correction to Enthalpy 0.701672 Eh
Thermal correction to Gibbs Free Energy 0.587559 Eh
Sum of electronic and zero-point Energies -2109.736500 Eh
Sum of electronic and thermal Energies -2109.695513 Eh
Sum of electronic and thermal Enthalpies -2109.694568 Eh
Sum of electronic and thermal Free Energies -2109.808682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 0.4930 3.8934 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4966 -243.4290 -241.8794 0.9174 -13.1628 -20.0874

JOB |

Energies

Energy Value Units
SCF Done: -2110.39624023 Eh

Energy Value Units
HF -2110.3962402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 0.4930 3.8934 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4966 -243.4290 -241.8794 0.9174 -13.1628 -20.0874

JOB |

Energies

Energy Value Units
SCF Done: -2110.39624023 Eh

Energy Value Units
HF -2110.3962402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5659 0.4930 3.8934 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4966 -243.4290 -241.8794 0.9174 -13.1628 -20.0874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2110.52862853 Eh

Energy Value Units
HF -2110.5286285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6679 0.4176 3.7428 4.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0410 -242.7701 -240.7691 0.9964 -12.3584 -19.7188

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