GENERAL INFO

Title: 000264289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3S
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: -832.617109835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2158 -4.4665 0.0038 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9368 -66.4675 -74.7155 0.5255 0.0016 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -832.617126373 Eh
Zero-point correction 0.132731 Eh
Thermal correction to Energy 0.142107 Eh
Thermal correction to Enthalpy 0.143052 Eh
Thermal correction to Gibbs Free Energy 0.098357 Eh
Sum of electronic and zero-point Energies -832.484395 Eh
Sum of electronic and thermal Energies -832.475019 Eh
Sum of electronic and thermal Enthalpies -832.474075 Eh
Sum of electronic and thermal Free Energies -832.518769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6765 5.4622 -0.0038 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5585 -65.6740 -74.7152 1.0414 -0.0078 -0.0098

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