GENERAL INFO

Title: 000251447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N3O2PS
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: -1828.85737302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1357 -1.1901 -0.3757 3.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7089 -165.7842 -169.2194 5.7906 2.0855 6.5281

JOB |

Energies

Energy Value Units
SCF Done: -1828.85726990 Eh
Zero-point correction 0.403186 Eh
Thermal correction to Energy 0.429847 Eh
Thermal correction to Enthalpy 0.430791 Eh
Thermal correction to Gibbs Free Energy 0.340812 Eh
Sum of electronic and zero-point Energies -1828.454084 Eh
Sum of electronic and thermal Energies -1828.427423 Eh
Sum of electronic and thermal Enthalpies -1828.426479 Eh
Sum of electronic and thermal Free Energies -1828.516458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1279 1.0616 -0.6914 3.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7691 -169.3824 -165.6148 5.1671 -3.8376 -6.4574

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