GENERAL INFO

Title: 000023642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1 S 1
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: -744.264664439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 1.9475 -0.0486 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8212 -55.4285 -65.5685 8.2306 -0.1885 -0.1771

JOB |

Energies

Energy Value Units
SCF Done: -744.264676199 Eh
Zero-point correction 0.128737 Eh
Thermal correction to Energy 0.137574 Eh
Thermal correction to Enthalpy 0.138518 Eh
Thermal correction to Gibbs Free Energy 0.094951 Eh
Sum of electronic and zero-point Energies -744.135939 Eh
Sum of electronic and thermal Energies -744.127102 Eh
Sum of electronic and thermal Enthalpies -744.126158 Eh
Sum of electronic and thermal Free Energies -744.169725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5330 -1.8777 -0.0041 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3129 -50.7976 -65.5710 8.2254 -0.0212 -0.0253

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