GENERAL INFO

Title: 000289923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2S
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: -777.315576236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9047 4.5904 -0.0017 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8166 -61.8328 -70.6027 -0.4731 -0.0047 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -777.315557509 Eh
Zero-point correction 0.116006 Eh
Thermal correction to Energy 0.124463 Eh
Thermal correction to Enthalpy 0.125407 Eh
Thermal correction to Gibbs Free Energy 0.082831 Eh
Sum of electronic and zero-point Energies -777.199551 Eh
Sum of electronic and thermal Energies -777.191095 Eh
Sum of electronic and thermal Enthalpies -777.190151 Eh
Sum of electronic and thermal Free Energies -777.232727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2789 4.8023 0.0017 4.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3299 -60.1314 -70.6030 -0.2138 -0.0036 0.0052

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