GENERAL INFO

Title: 000068288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -777.329673879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8675 1.3069 0.0004 4.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6743 -62.0622 -70.6021 -0.7574 0.0022 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -777.329666656 Eh
Zero-point correction 0.116386 Eh
Thermal correction to Energy 0.124522 Eh
Thermal correction to Enthalpy 0.125466 Eh
Thermal correction to Gibbs Free Energy 0.083617 Eh
Sum of electronic and zero-point Energies -777.213281 Eh
Sum of electronic and thermal Energies -777.205145 Eh
Sum of electronic and thermal Enthalpies -777.204200 Eh
Sum of electronic and thermal Free Energies -777.246050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6962 -1.7335 0.0004 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4390 -62.7082 -70.6014 0.4560 -0.0017 -0.0004

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