GENERAL INFO

Title: 000006626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3491
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: -1161.03424936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -6.3820 -3.1268 7.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5197 -124.6135 -95.6348 0.0239 -0.0697 7.4018

JOB |

Energies

Energy Value Units
SCF Done: -1161.03425468 Eh
Zero-point correction 0.192092 Eh
Thermal correction to Energy 0.207733 Eh
Thermal correction to Enthalpy 0.208677 Eh
Thermal correction to Gibbs Free Energy 0.147618 Eh
Sum of electronic and zero-point Energies -1160.842163 Eh
Sum of electronic and thermal Energies -1160.826522 Eh
Sum of electronic and thermal Enthalpies -1160.825578 Eh
Sum of electronic and thermal Free Energies -1160.886637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -6.3204 -3.2493 7.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5193 -123.6126 -95.4599 0.0527 -0.0589 7.0682

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