GENERAL INFO

Title: 000014319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -871.826548687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 -1.0300 -1.2723 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5163 -68.4676 -83.1993 1.5761 -5.6317 -2.0960

JOB |

Energies

Energy Value Units
SCF Done: -871.826542443 Eh
Zero-point correction 0.159897 Eh
Thermal correction to Energy 0.171237 Eh
Thermal correction to Enthalpy 0.172182 Eh
Thermal correction to Gibbs Free Energy 0.122922 Eh
Sum of electronic and zero-point Energies -871.666645 Eh
Sum of electronic and thermal Energies -871.655305 Eh
Sum of electronic and thermal Enthalpies -871.654361 Eh
Sum of electronic and thermal Free Energies -871.703621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2284 1.0162 -1.2806 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1797 -68.2856 -83.4181 1.7688 5.2771 1.6539

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