GENERAL INFO

Title: 000142987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -819.413135605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5545 4.8180 0.0001 6.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3098 -63.4163 -67.7287 -7.2825 0.0016 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -819.413149801 Eh
Zero-point correction 0.133046 Eh
Thermal correction to Energy 0.142838 Eh
Thermal correction to Enthalpy 0.143782 Eh
Thermal correction to Gibbs Free Energy 0.097732 Eh
Sum of electronic and zero-point Energies -819.280103 Eh
Sum of electronic and thermal Energies -819.270312 Eh
Sum of electronic and thermal Enthalpies -819.269367 Eh
Sum of electronic and thermal Free Energies -819.315418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9830 5.3000 0.0001 6.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0958 -64.7568 -67.7295 -9.2776 0.0020 0.0001

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