GENERAL INFO

Title: 000012569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 2 S 2
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: -1485.00970292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2105 5.1571 0.5763 6.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8435 -119.8241 -116.7404 9.9513 0.6965 -2.6931

JOB |

Energies

Energy Value Units
SCF Done: -1485.00969211 Eh
Zero-point correction 0.198813 Eh
Thermal correction to Energy 0.215451 Eh
Thermal correction to Enthalpy 0.216395 Eh
Thermal correction to Gibbs Free Energy 0.150891 Eh
Sum of electronic and zero-point Energies -1484.810879 Eh
Sum of electronic and thermal Energies -1484.794241 Eh
Sum of electronic and thermal Enthalpies -1484.793297 Eh
Sum of electronic and thermal Free Energies -1484.858801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0989 4.8576 -2.0634 6.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3426 -116.8214 -118.8926 -7.9350 2.1597 3.8001

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