GENERAL INFO

Title: 000072880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 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: -683.937200240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6029 -1.8049 0.0812 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9491 -51.7287 -55.9307 8.8702 0.2122 1.9397

JOB |

Energies

Energy Value Units
SCF Done: -683.937213918 Eh
Zero-point correction 0.091481 Eh
Thermal correction to Energy 0.098937 Eh
Thermal correction to Enthalpy 0.099881 Eh
Thermal correction to Gibbs Free Energy 0.058409 Eh
Sum of electronic and zero-point Energies -683.845733 Eh
Sum of electronic and thermal Energies -683.838277 Eh
Sum of electronic and thermal Enthalpies -683.837333 Eh
Sum of electronic and thermal Free Energies -683.878805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8630 -1.3571 -0.0011 3.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1656 -49.1996 -56.1737 8.1141 0.0135 -0.0033

Report data Creative Commons License
This HTML file Creative Commons License