GENERAL INFO

Title: 000078064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 3 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: -1085.88615382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9873 0.8283 -3.1176 3.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7060 -92.8629 -112.5042 1.2570 -3.9361 5.3199

JOB |

Energies

Energy Value Units
SCF Done: -1085.88611336 Eh
Zero-point correction 0.187558 Eh
Thermal correction to Energy 0.201477 Eh
Thermal correction to Enthalpy 0.202421 Eh
Thermal correction to Gibbs Free Energy 0.144689 Eh
Sum of electronic and zero-point Energies -1085.698555 Eh
Sum of electronic and thermal Energies -1085.684636 Eh
Sum of electronic and thermal Enthalpies -1085.683692 Eh
Sum of electronic and thermal Free Energies -1085.741425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9712 0.0235 -3.2353 3.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8642 -91.5180 -113.0123 0.0332 -4.5067 0.1028

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