GENERAL INFO

Title: 000143322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108354
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.417984323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5347 0.0191 0.0000 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2152 -34.1871 -34.1866 0.0673 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -583.417984285 Eh
Zero-point correction 0.018302 Eh
Thermal correction to Energy 0.023099 Eh
Thermal correction to Enthalpy 0.024044 Eh
Thermal correction to Gibbs Free Energy -0.004284 Eh
Sum of electronic and zero-point Energies -583.399682 Eh
Sum of electronic and thermal Energies -583.394885 Eh
Sum of electronic and thermal Enthalpies -583.393941 Eh
Sum of electronic and thermal Free Energies -583.422268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 -2.5347 2.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1866 -34.1866 -46.2543 0.0000 -0.0001 0.0027

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