GENERAL INFO

Title: 000177222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -937.955791063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5672 1.4949 0.0330 1.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0180 -87.6085 -101.6038 0.2531 -0.0111 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -937.955783845 Eh
Zero-point correction 0.213026 Eh
Thermal correction to Energy 0.225818 Eh
Thermal correction to Enthalpy 0.226762 Eh
Thermal correction to Gibbs Free Energy 0.173686 Eh
Sum of electronic and zero-point Energies -937.742758 Eh
Sum of electronic and thermal Energies -937.729966 Eh
Sum of electronic and thermal Enthalpies -937.729022 Eh
Sum of electronic and thermal Free Energies -937.782098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5510 1.5014 0.0008 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0561 -87.2078 -101.6100 -0.1449 0.0085 0.0031

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