GENERAL INFO

Title: 000155317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 4 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: -1161.02219244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4224 3.0474 2.7250 6.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2047 -96.1702 -111.9692 7.8866 9.7477 -1.2075

JOB |

Energies

Energy Value Units
SCF Done: -1161.02217637 Eh
Zero-point correction 0.190427 Eh
Thermal correction to Energy 0.206675 Eh
Thermal correction to Enthalpy 0.207619 Eh
Thermal correction to Gibbs Free Energy 0.144205 Eh
Sum of electronic and zero-point Energies -1160.831749 Eh
Sum of electronic and thermal Energies -1160.815502 Eh
Sum of electronic and thermal Enthalpies -1160.814558 Eh
Sum of electronic and thermal Free Energies -1160.877971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8472 3.1108 1.5021 6.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5735 -95.3340 -109.1639 6.3769 6.1940 -3.1093

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