GENERAL INFO

Title: 000093587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -739.183920285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4448 0.0998 1.8963 3.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0490 -58.1249 -59.8073 0.2028 4.4113 -2.9297

JOB |

Energies

Energy Value Units
SCF Done: -739.183914118 Eh
Zero-point correction 0.108314 Eh
Thermal correction to Energy 0.115884 Eh
Thermal correction to Enthalpy 0.116828 Eh
Thermal correction to Gibbs Free Energy 0.075776 Eh
Sum of electronic and zero-point Energies -739.075601 Eh
Sum of electronic and thermal Energies -739.068031 Eh
Sum of electronic and thermal Enthalpies -739.067086 Eh
Sum of electronic and thermal Free Energies -739.108138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2881 -0.7611 2.0206 3.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7187 -58.5713 -60.2020 1.1161 -3.4353 3.9968

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