GENERAL INFO

Title: 000231904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3OS
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: -985.099277915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 -2.3402 0.0150 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0491 -87.5840 -93.4153 -20.9333 -0.0574 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -985.099296302 Eh
Zero-point correction 0.169860 Eh
Thermal correction to Energy 0.182142 Eh
Thermal correction to Enthalpy 0.183086 Eh
Thermal correction to Gibbs Free Energy 0.131076 Eh
Sum of electronic and zero-point Energies -984.929436 Eh
Sum of electronic and thermal Energies -984.917154 Eh
Sum of electronic and thermal Enthalpies -984.916210 Eh
Sum of electronic and thermal Free Energies -984.968220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5407 2.3752 0.0138 2.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8837 -89.0362 -93.4156 -19.0553 0.0704 -0.0002

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