GENERAL INFO

Title: 000290232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3S
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: -871.873050802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2656 -4.9166 0.0071 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4642 -72.9921 -80.7535 -1.6444 0.0107 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -871.873103559 Eh
Zero-point correction 0.159669 Eh
Thermal correction to Energy 0.170157 Eh
Thermal correction to Enthalpy 0.171101 Eh
Thermal correction to Gibbs Free Energy 0.123934 Eh
Sum of electronic and zero-point Energies -871.713435 Eh
Sum of electronic and thermal Energies -871.702946 Eh
Sum of electronic and thermal Enthalpies -871.702002 Eh
Sum of electronic and thermal Free Energies -871.749170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6140 5.2913 0.0078 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0845 -72.6378 -80.7542 -2.3762 -0.0148 0.0207

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