GENERAL INFO

Title: 000258183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3S
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: -909.922305295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7369 -3.2629 0.0004 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6371 -79.2263 -85.0849 7.8634 -0.2515 -0.1207

JOB |

Energies

Energy Value Units
SCF Done: -909.922300096 Eh
Zero-point correction 0.168063 Eh
Thermal correction to Energy 0.178150 Eh
Thermal correction to Enthalpy 0.179094 Eh
Thermal correction to Gibbs Free Energy 0.132321 Eh
Sum of electronic and zero-point Energies -909.754237 Eh
Sum of electronic and thermal Energies -909.744150 Eh
Sum of electronic and thermal Enthalpies -909.743206 Eh
Sum of electronic and thermal Free Energies -909.789979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 -3.3149 0.0018 3.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3382 -81.1694 -85.0891 8.1306 -0.0030 -0.0037

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