GENERAL INFO

Title: 000144947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 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: -814.160094794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3367 3.0229 0.0571 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3221 -73.6312 -71.9575 2.5759 0.7055 -0.2268

JOB |

Energies

Energy Value Units
SCF Done: -814.160088605 Eh
Zero-point correction 0.097723 Eh
Thermal correction to Energy 0.107232 Eh
Thermal correction to Enthalpy 0.108176 Eh
Thermal correction to Gibbs Free Energy 0.060934 Eh
Sum of electronic and zero-point Energies -814.062366 Eh
Sum of electronic and thermal Energies -814.052856 Eh
Sum of electronic and thermal Enthalpies -814.051912 Eh
Sum of electronic and thermal Free Energies -814.099155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7274 -3.9079 0.0009 6.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9719 -75.1285 -71.9644 0.2496 0.0070 0.0071

Report data Creative Commons License
This HTML file Creative Commons License