GENERAL INFO

Title: 000065838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1160.00850014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2953 0.6694 -2.4065 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6330 -94.1912 -108.2378 -2.1592 -3.3411 -4.2015

JOB |

Energies

Energy Value Units
SCF Done: -1160.00847428 Eh
Zero-point correction 0.171320 Eh
Thermal correction to Energy 0.186085 Eh
Thermal correction to Enthalpy 0.187029 Eh
Thermal correction to Gibbs Free Energy 0.127349 Eh
Sum of electronic and zero-point Energies -1159.837155 Eh
Sum of electronic and thermal Energies -1159.822390 Eh
Sum of electronic and thermal Enthalpies -1159.821445 Eh
Sum of electronic and thermal Free Energies -1159.881125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -1.2599 -2.1393 2.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6031 -92.8520 -108.5718 -1.0239 4.1079 0.6063

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