GENERAL INFO

Title: 000286536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191155
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: -853.402463302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9735 4.1888 -1.7377 6.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5769 -61.3235 -83.8478 4.5038 -10.1611 2.5613

JOB |

Energies

Energy Value Units
SCF Done: -853.402472937 Eh
Zero-point correction 0.126981 Eh
Thermal correction to Energy 0.136959 Eh
Thermal correction to Enthalpy 0.137904 Eh
Thermal correction to Gibbs Free Energy 0.090125 Eh
Sum of electronic and zero-point Energies -853.275492 Eh
Sum of electronic and thermal Energies -853.265514 Eh
Sum of electronic and thermal Enthalpies -853.264569 Eh
Sum of electronic and thermal Free Energies -853.312348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4091 3.9159 -1.2568 6.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2640 -61.9911 -83.9764 2.5216 -10.0045 6.4799

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