GENERAL INFO

Title: 000213944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2OS
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: -1047.52449575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 1.0359 0.5904 1.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6942 -100.8021 -104.6715 0.9589 1.1721 0.5189

JOB |

Energies

Energy Value Units
SCF Done: -1047.52450133 Eh
Zero-point correction 0.240635 Eh
Thermal correction to Energy 0.254947 Eh
Thermal correction to Enthalpy 0.255891 Eh
Thermal correction to Gibbs Free Energy 0.198022 Eh
Sum of electronic and zero-point Energies -1047.283867 Eh
Sum of electronic and thermal Energies -1047.269555 Eh
Sum of electronic and thermal Enthalpies -1047.268610 Eh
Sum of electronic and thermal Free Energies -1047.326480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0533 -0.9842 0.6153 1.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8596 -101.2147 -104.5255 -0.4662 -1.2655 -0.5518

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