GENERAL INFO

Title: 000268547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3S
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: -1318.03400745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8067 1.3061 0.8106 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0387 -129.3585 -140.1241 -7.2222 -2.2038 2.8608

JOB |

Energies

Energy Value Units
SCF Done: -1318.03400563 Eh
Zero-point correction 0.290769 Eh
Thermal correction to Energy 0.311666 Eh
Thermal correction to Enthalpy 0.312610 Eh
Thermal correction to Gibbs Free Energy 0.238390 Eh
Sum of electronic and zero-point Energies -1317.743236 Eh
Sum of electronic and thermal Energies -1317.722339 Eh
Sum of electronic and thermal Enthalpies -1317.721395 Eh
Sum of electronic and thermal Free Energies -1317.795615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7395 -1.4526 -0.7907 3.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -129.9226 -140.0235 6.6106 2.5135 2.9172

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