GENERAL INFO

Title: 000231438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4S
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: -927.128724811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7806 0.3397 -0.3369 1.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0525 -87.4295 -85.5892 1.9850 0.6109 0.7056

JOB |

Energies

Energy Value Units
SCF Done: -927.128760578 Eh
Zero-point correction 0.176180 Eh
Thermal correction to Energy 0.188291 Eh
Thermal correction to Enthalpy 0.189235 Eh
Thermal correction to Gibbs Free Energy 0.137116 Eh
Sum of electronic and zero-point Energies -926.952580 Eh
Sum of electronic and thermal Energies -926.940470 Eh
Sum of electronic and thermal Enthalpies -926.939526 Eh
Sum of electronic and thermal Free Energies -926.991645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8056 0.3748 -0.0194 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8143 -87.3829 -85.5007 -1.8883 -0.2632 0.2913

Report data Creative Commons License
This HTML file Creative Commons License