GENERAL INFO

Title: 000244066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147223
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: -893.886115822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5101 -0.7597 0.0336 1.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1767 -73.5202 -90.1097 8.4188 0.5107 0.7522

JOB |

Energies

Energy Value Units
SCF Done: -893.886114255 Eh
Zero-point correction 0.176452 Eh
Thermal correction to Energy 0.187955 Eh
Thermal correction to Enthalpy 0.188899 Eh
Thermal correction to Gibbs Free Energy 0.138103 Eh
Sum of electronic and zero-point Energies -893.709662 Eh
Sum of electronic and thermal Energies -893.698159 Eh
Sum of electronic and thermal Enthalpies -893.697215 Eh
Sum of electronic and thermal Free Energies -893.748011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4785 0.8179 0.0646 1.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8353 -72.6158 -90.1442 8.9129 -0.2954 0.0292

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