GENERAL INFO

Title: 000247548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2S
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: -893.842067256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7581 -3.7630 -0.7238 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4280 -90.2080 -87.1410 9.8198 4.6124 -0.8956

JOB |

Energies

Energy Value Units
SCF Done: -893.842097753 Eh
Zero-point correction 0.176538 Eh
Thermal correction to Energy 0.188204 Eh
Thermal correction to Enthalpy 0.189148 Eh
Thermal correction to Gibbs Free Energy 0.137850 Eh
Sum of electronic and zero-point Energies -893.665560 Eh
Sum of electronic and thermal Energies -893.653894 Eh
Sum of electronic and thermal Enthalpies -893.652950 Eh
Sum of electronic and thermal Free Energies -893.704248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6253 -3.9244 0.0078 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0526 -93.0674 -87.0815 -11.3396 -0.0043 -0.0025

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