GENERAL INFO

Title: 000260505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5NOS2
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: -1157.04667603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9018 -1.8138 -0.8093 4.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9185 -67.8906 -77.5359 -1.9640 6.5512 1.9131

JOB |

Energies

Energy Value Units
SCF Done: -1157.04664955 Eh
Zero-point correction 0.098738 Eh
Thermal correction to Energy 0.107978 Eh
Thermal correction to Enthalpy 0.108922 Eh
Thermal correction to Gibbs Free Energy 0.063285 Eh
Sum of electronic and zero-point Energies -1156.947912 Eh
Sum of electronic and thermal Energies -1156.938672 Eh
Sum of electronic and thermal Enthalpies -1156.937728 Eh
Sum of electronic and thermal Free Energies -1156.983365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6920 -2.0109 -1.2217 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0566 -67.6557 -76.8876 -3.8978 6.0911 3.1074

Report data Creative Commons License
This HTML file Creative Commons License