GENERAL INFO

Title: 000100430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 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: -942.008403176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4638 -0.6167 -0.0001 1.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1180 -65.5368 -87.5885 -1.0705 0.0017 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -942.008388743 Eh
Zero-point correction 0.143372 Eh
Thermal correction to Energy 0.154526 Eh
Thermal correction to Enthalpy 0.155471 Eh
Thermal correction to Gibbs Free Energy 0.105893 Eh
Sum of electronic and zero-point Energies -941.865016 Eh
Sum of electronic and thermal Energies -941.853862 Eh
Sum of electronic and thermal Enthalpies -941.852918 Eh
Sum of electronic and thermal Free Energies -941.902496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5050 -0.5085 0.0001 1.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8612 -65.2396 -87.5882 1.0512 0.0014 0.0016

Report data Creative Commons License
This HTML file Creative Commons License