GENERAL INFO

Title: 000102020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 2 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: -818.226522582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9590 -1.4319 -0.0037 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0894 -62.3222 -68.9994 -3.0219 -0.0043 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -818.226521190 Eh
Zero-point correction 0.112037 Eh
Thermal correction to Energy 0.121303 Eh
Thermal correction to Enthalpy 0.122247 Eh
Thermal correction to Gibbs Free Energy 0.076379 Eh
Sum of electronic and zero-point Energies -818.114484 Eh
Sum of electronic and thermal Energies -818.105218 Eh
Sum of electronic and thermal Enthalpies -818.104274 Eh
Sum of electronic and thermal Free Energies -818.150142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9031 1.5053 -0.0007 2.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9917 -62.4537 -68.9995 -3.3146 0.0056 0.0071

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