GENERAL INFO

Title: 000029349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -661.926006737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 5.4435 -0.6383 5.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6630 -48.0657 -46.2224 5.3193 1.8917 -0.6677

JOB |

Energies

Energy Value Units
SCF Done: -661.926003963 Eh
Zero-point correction 0.073998 Eh
Thermal correction to Energy 0.081817 Eh
Thermal correction to Enthalpy 0.082761 Eh
Thermal correction to Gibbs Free Energy 0.039087 Eh
Sum of electronic and zero-point Energies -661.852006 Eh
Sum of electronic and thermal Energies -661.844187 Eh
Sum of electronic and thermal Enthalpies -661.843243 Eh
Sum of electronic and thermal Free Energies -661.886917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1783 -5.1285 0.3240 5.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7291 -50.0123 -46.2693 10.2906 -2.0236 1.1654

Report data Creative Commons License
This HTML file Creative Commons License