GENERAL INFO

Title: 000143216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 N 2 S 1
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: -659.462122300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 0.0238 0.0000 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1873 -58.1601 -45.7822 -0.0783 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -659.462122282 Eh
Zero-point correction 0.027561 Eh
Thermal correction to Energy 0.034214 Eh
Thermal correction to Enthalpy 0.035158 Eh
Thermal correction to Gibbs Free Energy -0.004346 Eh
Sum of electronic and zero-point Energies -659.434561 Eh
Sum of electronic and thermal Energies -659.427908 Eh
Sum of electronic and thermal Enthalpies -659.426964 Eh
Sum of electronic and thermal Free Energies -659.466468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5849 -0.0005 0.0000 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6739 -58.1605 -45.7822 0.0018 0.0000 0.0002

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