GENERAL INFO

Title: 000219408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3S
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: -870.639391709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3045 -3.2927 0.2839 3.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1778 -74.6784 -82.1750 -10.4252 0.3925 -0.3298

JOB |

Energies

Energy Value Units
SCF Done: -870.639422005 Eh
Zero-point correction 0.137352 Eh
Thermal correction to Energy 0.147656 Eh
Thermal correction to Enthalpy 0.148600 Eh
Thermal correction to Gibbs Free Energy 0.100749 Eh
Sum of electronic and zero-point Energies -870.502070 Eh
Sum of electronic and thermal Energies -870.491766 Eh
Sum of electronic and thermal Enthalpies -870.490822 Eh
Sum of electronic and thermal Free Energies -870.538673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4774 -3.2313 -0.0136 3.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8463 -76.8085 -82.1821 7.8948 0.0071 -0.0678

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