GENERAL INFO

Title: 000104321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1 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: -975.005445385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3890 4.2016 0.9307 4.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2527 -97.0909 -98.1072 -8.4444 0.5410 -2.3408

JOB |

Energies

Energy Value Units
SCF Done: -975.005416457 Eh
Zero-point correction 0.209670 Eh
Thermal correction to Energy 0.223503 Eh
Thermal correction to Enthalpy 0.224447 Eh
Thermal correction to Gibbs Free Energy 0.166561 Eh
Sum of electronic and zero-point Energies -974.795746 Eh
Sum of electronic and thermal Energies -974.781913 Eh
Sum of electronic and thermal Enthalpies -974.780969 Eh
Sum of electronic and thermal Free Energies -974.838856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 -4.1996 -0.6469 4.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2463 -96.4682 -97.7446 8.2882 -1.0118 -2.0673

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