GENERAL INFO

Title: 000263650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2S
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: -853.358769320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0031 -2.7309 -1.4638 6.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9430 -79.2112 -79.8603 1.3381 2.7871 -1.2561

JOB |

Energies

Energy Value Units
SCF Done: -853.358776891 Eh
Zero-point correction 0.122472 Eh
Thermal correction to Energy 0.133982 Eh
Thermal correction to Enthalpy 0.134926 Eh
Thermal correction to Gibbs Free Energy 0.083938 Eh
Sum of electronic and zero-point Energies -853.236305 Eh
Sum of electronic and thermal Energies -853.224795 Eh
Sum of electronic and thermal Enthalpies -853.223851 Eh
Sum of electronic and thermal Free Energies -853.274839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4522 -2.0019 0.0074 6.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6234 -80.3541 -78.6741 -3.9187 -0.0068 0.0238

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