GENERAL INFO

Title: 000284762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2OS
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: -929.739790456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7099 1.3206 -1.1764 5.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0677 -90.8169 -88.5564 -11.5511 -9.3050 -6.9225

JOB |

Energies

Energy Value Units
SCF Done: -929.739755030 Eh
Zero-point correction 0.150464 Eh
Thermal correction to Energy 0.163524 Eh
Thermal correction to Enthalpy 0.164468 Eh
Thermal correction to Gibbs Free Energy 0.110070 Eh
Sum of electronic and zero-point Energies -929.589291 Eh
Sum of electronic and thermal Energies -929.576231 Eh
Sum of electronic and thermal Enthalpies -929.575287 Eh
Sum of electronic and thermal Free Energies -929.629685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5896 -1.9703 -0.7790 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3676 -86.8345 -89.2965 -12.5043 11.3885 5.7714

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