GENERAL INFO

Title: 000287838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2OS
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: -1123.61796084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1737 -1.0039 -1.1735 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6088 -110.3253 -108.1423 -2.1779 -1.4958 -0.7092

JOB |

Energies

Energy Value Units
SCF Done: -1123.61797041 Eh
Zero-point correction 0.249532 Eh
Thermal correction to Energy 0.266571 Eh
Thermal correction to Enthalpy 0.267515 Eh
Thermal correction to Gibbs Free Energy 0.202384 Eh
Sum of electronic and zero-point Energies -1123.368438 Eh
Sum of electronic and thermal Energies -1123.351399 Eh
Sum of electronic and thermal Enthalpies -1123.350455 Eh
Sum of electronic and thermal Free Energies -1123.415586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9094 -1.5744 0.9920 2.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1783 -110.2856 -107.9796 -0.7129 -1.7348 0.7995

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