GENERAL INFO

Title: 000136447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -583.363933702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.6523 0.0000 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0915 -34.6304 -34.9073 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -583.363933704 Eh
Zero-point correction 0.016228 Eh
Thermal correction to Energy 0.021388 Eh
Thermal correction to Enthalpy 0.022332 Eh
Thermal correction to Gibbs Free Energy -0.012628 Eh
Sum of electronic and zero-point Energies -583.347705 Eh
Sum of electronic and thermal Energies -583.342545 Eh
Sum of electronic and thermal Enthalpies -583.341601 Eh
Sum of electronic and thermal Free Energies -583.376562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6523 0.0000 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0915 -35.9660 -34.9073 0.0000 0.0000 0.0000

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