GENERAL INFO

Title: 000222758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O2S
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: -1010.92901491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 -0.3564 0.9391 1.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6490 -89.1183 -96.4126 1.3860 6.5767 0.2215

JOB |

Energies

Energy Value Units
SCF Done: -1010.92904484 Eh
Zero-point correction 0.184849 Eh
Thermal correction to Energy 0.198105 Eh
Thermal correction to Enthalpy 0.199049 Eh
Thermal correction to Gibbs Free Energy 0.143415 Eh
Sum of electronic and zero-point Energies -1010.744196 Eh
Sum of electronic and thermal Energies -1010.730940 Eh
Sum of electronic and thermal Enthalpies -1010.729996 Eh
Sum of electronic and thermal Free Energies -1010.785630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1350 -0.0201 -1.0126 1.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9719 -89.6946 -95.4505 -3.8532 5.0837 2.1166

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