GENERAL INFO

Title: 000253259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N6S
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: -880.631973191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9233 1.9281 -0.0544 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4580 -73.8068 -68.5618 8.5529 -0.8800 0.2194

JOB |

Energies

Energy Value Units
SCF Done: -880.631959271 Eh
Zero-point correction 0.096234 Eh
Thermal correction to Energy 0.104768 Eh
Thermal correction to Enthalpy 0.105712 Eh
Thermal correction to Gibbs Free Energy 0.062146 Eh
Sum of electronic and zero-point Energies -880.535725 Eh
Sum of electronic and thermal Energies -880.527191 Eh
Sum of electronic and thermal Enthalpies -880.526247 Eh
Sum of electronic and thermal Free Energies -880.569813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6296 -2.3131 0.0095 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1822 -77.2605 -68.5785 8.1744 0.0367 -0.0229

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