GENERAL INFO

Title: 000279060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2S
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: -933.094746325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0335 0.8061 1.0759 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5993 -82.1629 -93.8196 3.1421 -3.7732 3.9098

JOB |

Energies

Energy Value Units
SCF Done: -933.094741448 Eh
Zero-point correction 0.205948 Eh
Thermal correction to Energy 0.218617 Eh
Thermal correction to Enthalpy 0.219561 Eh
Thermal correction to Gibbs Free Energy 0.165821 Eh
Sum of electronic and zero-point Energies -932.888793 Eh
Sum of electronic and thermal Energies -932.876124 Eh
Sum of electronic and thermal Enthalpies -932.875180 Eh
Sum of electronic and thermal Free Energies -932.928920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0721 -0.7868 1.0523 1.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3986 -81.8257 -93.9393 3.5177 3.7895 -3.3422

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