GENERAL INFO

Title: 000009188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8220
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: -1012.86625486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 0.7057 -0.0001 0.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1680 -92.8156 -113.8210 -0.6591 -0.0003 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1012.86620588 Eh
Zero-point correction 0.204289 Eh
Thermal correction to Energy 0.216285 Eh
Thermal correction to Enthalpy 0.217229 Eh
Thermal correction to Gibbs Free Energy 0.166073 Eh
Sum of electronic and zero-point Energies -1012.661917 Eh
Sum of electronic and thermal Energies -1012.649921 Eh
Sum of electronic and thermal Enthalpies -1012.648977 Eh
Sum of electronic and thermal Free Energies -1012.700133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2449 0.7214 -0.0001 0.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3712 -92.4894 -113.8206 -1.0089 -0.0002 0.0009

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