GENERAL INFO

Title: 000250998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2OS
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: -891.716983905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0555 -2.9362 0.0638 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8834 -69.1236 -81.9935 -6.1875 0.1808 -0.3360

JOB |

Energies

Energy Value Units
SCF Done: -891.716972154 Eh
Zero-point correction 0.148234 Eh
Thermal correction to Energy 0.158995 Eh
Thermal correction to Enthalpy 0.159939 Eh
Thermal correction to Gibbs Free Energy 0.112066 Eh
Sum of electronic and zero-point Energies -891.568739 Eh
Sum of electronic and thermal Energies -891.557977 Eh
Sum of electronic and thermal Enthalpies -891.557033 Eh
Sum of electronic and thermal Free Energies -891.604906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3599 2.6978 0.0123 3.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0470 -69.7977 -82.0011 5.9643 0.0042 0.0376

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