GENERAL INFO

Title: 000220174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133660
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: -893.881435588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2378 -0.5697 0.5703 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2221 -80.1832 -83.9652 -3.8976 6.0835 -5.5345

JOB |

Energies

Energy Value Units
SCF Done: -893.881435914 Eh
Zero-point correction 0.176722 Eh
Thermal correction to Energy 0.188822 Eh
Thermal correction to Enthalpy 0.189766 Eh
Thermal correction to Gibbs Free Energy 0.138231 Eh
Sum of electronic and zero-point Energies -893.704714 Eh
Sum of electronic and thermal Energies -893.692614 Eh
Sum of electronic and thermal Enthalpies -893.691670 Eh
Sum of electronic and thermal Free Energies -893.743205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 0.9084 -0.2275 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5701 -75.3372 -87.7179 7.1316 -3.5974 -1.2528

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