GENERAL INFO

Title: 000269098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3S
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: -1162.02175326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9901 1.8676 4.2849 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6390 -114.8037 -113.4804 15.9815 -20.5419 3.8654

JOB |

Energies

Energy Value Units
SCF Done: -1162.02177660 Eh
Zero-point correction 0.200519 Eh
Thermal correction to Energy 0.216120 Eh
Thermal correction to Enthalpy 0.217065 Eh
Thermal correction to Gibbs Free Energy 0.157185 Eh
Sum of electronic and zero-point Energies -1161.821258 Eh
Sum of electronic and thermal Energies -1161.805656 Eh
Sum of electronic and thermal Enthalpies -1161.804712 Eh
Sum of electronic and thermal Free Energies -1161.864591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8790 -1.9604 4.3192 5.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2143 -113.8827 -113.9309 16.5402 18.9967 -2.9621

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