GENERAL INFO

Title: 000078755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -966.388679193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5561 3.4336 -2.7473 5.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5608 -79.4304 -94.8939 -11.8762 6.7990 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -966.388629895 Eh
Zero-point correction 0.204315 Eh
Thermal correction to Energy 0.217743 Eh
Thermal correction to Enthalpy 0.218687 Eh
Thermal correction to Gibbs Free Energy 0.161540 Eh
Sum of electronic and zero-point Energies -966.184315 Eh
Sum of electronic and thermal Energies -966.170887 Eh
Sum of electronic and thermal Enthalpies -966.169943 Eh
Sum of electronic and thermal Free Energies -966.227089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7311 -4.0705 -1.2211 5.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2663 -82.0123 -92.9934 -16.1083 -3.4139 -2.2025

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