GENERAL INFO

Title: 000030939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -1012.86075887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2397 -0.9365 0.0001 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1730 -91.8383 -113.8844 5.3624 -0.0002 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1012.86076511 Eh
Zero-point correction 0.204067 Eh
Thermal correction to Energy 0.216087 Eh
Thermal correction to Enthalpy 0.217031 Eh
Thermal correction to Gibbs Free Energy 0.165803 Eh
Sum of electronic and zero-point Energies -1012.656698 Eh
Sum of electronic and thermal Energies -1012.644678 Eh
Sum of electronic and thermal Enthalpies -1012.643734 Eh
Sum of electronic and thermal Free Energies -1012.694962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 0.9253 0.0001 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4748 -91.1989 -113.8842 5.1000 0.0001 0.0020

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