GENERAL INFO

Title: 000258924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N2PS
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: -1390.27982935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0600 4.0984 0.1366 4.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3024 -133.6319 -112.2857 -5.3798 -0.5514 -0.3280

JOB |

Energies

Energy Value Units
SCF Done: -1390.27987841 Eh
Zero-point correction 0.257673 Eh
Thermal correction to Energy 0.275174 Eh
Thermal correction to Enthalpy 0.276118 Eh
Thermal correction to Gibbs Free Energy 0.211587 Eh
Sum of electronic and zero-point Energies -1390.022205 Eh
Sum of electronic and thermal Energies -1390.004705 Eh
Sum of electronic and thermal Enthalpies -1390.003760 Eh
Sum of electronic and thermal Free Energies -1390.068292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -4.0844 0.0225 4.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5996 -130.2061 -112.3081 -7.6827 0.1098 0.2763

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