GENERAL INFO

Title: 000214161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2S
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: -896.274441097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8480 -0.0383 0.5636 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4310 -83.5179 -85.7966 0.1827 0.3674 1.1680

JOB |

Energies

Energy Value Units
SCF Done: -896.274407033 Eh
Zero-point correction 0.218451 Eh
Thermal correction to Energy 0.232580 Eh
Thermal correction to Enthalpy 0.233524 Eh
Thermal correction to Gibbs Free Energy 0.177155 Eh
Sum of electronic and zero-point Energies -896.055956 Eh
Sum of electronic and thermal Energies -896.041827 Eh
Sum of electronic and thermal Enthalpies -896.040883 Eh
Sum of electronic and thermal Free Energies -896.097252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8639 0.0587 0.3864 4.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5730 -83.0157 -85.4383 0.2663 4.7362 0.0350

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