GENERAL INFO

Title: 000274531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1429.31160572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2825 0.8739 -5.0299 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7873 -129.0352 -160.5464 -9.3401 -21.8264 10.2196

JOB |

Energies

Energy Value Units
SCF Done: -1429.31155440 Eh
Zero-point correction 0.327278 Eh
Thermal correction to Energy 0.349896 Eh
Thermal correction to Enthalpy 0.350840 Eh
Thermal correction to Gibbs Free Energy 0.271542 Eh
Sum of electronic and zero-point Energies -1428.984276 Eh
Sum of electronic and thermal Energies -1428.961658 Eh
Sum of electronic and thermal Enthalpies -1428.960714 Eh
Sum of electronic and thermal Free Energies -1429.040012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6585 1.4150 -5.0275 5.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6318 -140.6176 -164.5896 -11.0822 13.3095 9.8457

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