GENERAL INFO

Title: 000284056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2S
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: -816.586492900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5044 0.4173 -0.6183 1.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2218 -65.1768 -77.0119 4.8294 2.1082 -2.1865

JOB |

Energies

Energy Value Units
SCF Done: -816.586484519 Eh
Zero-point correction 0.145068 Eh
Thermal correction to Energy 0.154353 Eh
Thermal correction to Enthalpy 0.155298 Eh
Thermal correction to Gibbs Free Energy 0.110691 Eh
Sum of electronic and zero-point Energies -816.441417 Eh
Sum of electronic and thermal Energies -816.432131 Eh
Sum of electronic and thermal Enthalpies -816.431187 Eh
Sum of electronic and thermal Free Energies -816.475794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 -0.2621 0.6727 1.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0801 -64.6441 -76.5991 -6.1197 -2.4147 -2.4116

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