GENERAL INFO

Title: 000262551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2S
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: -895.093970706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8097 -4.9198 0.2393 5.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3448 -77.1529 -88.0564 -14.0328 -1.0197 -4.1930

JOB |

Energies

Energy Value Units
SCF Done: -895.093924951 Eh
Zero-point correction 0.197834 Eh
Thermal correction to Energy 0.209225 Eh
Thermal correction to Enthalpy 0.210169 Eh
Thermal correction to Gibbs Free Energy 0.159970 Eh
Sum of electronic and zero-point Energies -894.896091 Eh
Sum of electronic and thermal Energies -894.884700 Eh
Sum of electronic and thermal Enthalpies -894.883756 Eh
Sum of electronic and thermal Free Energies -894.933955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3330 4.5697 0.4117 5.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7670 -73.0910 -88.7316 10.2919 3.6160 -1.0878

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