GENERAL INFO

Title: 000257025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162133
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: -909.869253933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9572 2.3285 0.0003 3.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6967 -74.3018 -88.0755 1.9508 -0.0006 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -909.869252743 Eh
Zero-point correction 0.164328 Eh
Thermal correction to Energy 0.176096 Eh
Thermal correction to Enthalpy 0.177040 Eh
Thermal correction to Gibbs Free Energy 0.126441 Eh
Sum of electronic and zero-point Energies -909.704925 Eh
Sum of electronic and thermal Energies -909.693157 Eh
Sum of electronic and thermal Enthalpies -909.692212 Eh
Sum of electronic and thermal Free Energies -909.742812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9365 2.3457 0.0003 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2916 -73.8564 -88.0755 1.5137 -0.0003 0.0020

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