GENERAL INFO

Title: 000202810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121081
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: -1161.20572161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 -1.3314 -1.0833 2.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3378 -102.1923 -113.7953 -3.7545 3.2804 -1.9375

JOB |

Energies

Energy Value Units
SCF Done: -1161.20573133 Eh
Zero-point correction 0.191410 Eh
Thermal correction to Energy 0.207310 Eh
Thermal correction to Enthalpy 0.208254 Eh
Thermal correction to Gibbs Free Energy 0.147323 Eh
Sum of electronic and zero-point Energies -1161.014322 Eh
Sum of electronic and thermal Energies -1160.998421 Eh
Sum of electronic and thermal Enthalpies -1160.997477 Eh
Sum of electronic and thermal Free Energies -1161.058408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4555 1.0425 -1.2400 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0777 -102.6165 -114.0568 -1.4613 -2.2931 0.2727

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