GENERAL INFO

Title: 000140436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -736.810789762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.6426 0.0013 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8711 -51.5994 -59.1993 0.0180 -0.0003 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -736.810789762 Eh
Zero-point correction 0.062284 Eh
Thermal correction to Energy 0.070027 Eh
Thermal correction to Enthalpy 0.070971 Eh
Thermal correction to Gibbs Free Energy 0.029249 Eh
Sum of electronic and zero-point Energies -736.748506 Eh
Sum of electronic and thermal Energies -736.740763 Eh
Sum of electronic and thermal Enthalpies -736.739819 Eh
Sum of electronic and thermal Free Energies -736.781540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.6426 -0.0013 2.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8711 -50.8838 -59.1993 -0.0070 0.0003 0.0028

Report data Creative Commons License
This HTML file Creative Commons License