GENERAL INFO

Title: 000221537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N2PS
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: -1543.68001854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 1.9500 -2.8792 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7596 -133.8239 -144.4707 -6.2314 9.1662 6.3908

JOB |

Energies

Energy Value Units
SCF Done: -1543.68000030 Eh
Zero-point correction 0.303893 Eh
Thermal correction to Energy 0.323973 Eh
Thermal correction to Enthalpy 0.324917 Eh
Thermal correction to Gibbs Free Energy 0.252320 Eh
Sum of electronic and zero-point Energies -1543.376108 Eh
Sum of electronic and thermal Energies -1543.356027 Eh
Sum of electronic and thermal Enthalpies -1543.355083 Eh
Sum of electronic and thermal Free Energies -1543.427681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 0.1245 -3.5726 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3751 -131.1723 -146.2761 -0.6510 9.8984 -1.7399

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