GENERAL INFO

Title: 000090337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 1 O 3 P 1 S 2
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: -1960.83948495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8530 -1.9753 -0.6213 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8340 -150.9721 -153.4600 -3.0942 -10.5256 1.1299

JOB |

Energies

Energy Value Units
SCF Done: -1960.83927480 Eh
Zero-point correction 0.297783 Eh
Thermal correction to Energy 0.321297 Eh
Thermal correction to Enthalpy 0.322241 Eh
Thermal correction to Gibbs Free Energy 0.241691 Eh
Sum of electronic and zero-point Energies -1960.541491 Eh
Sum of electronic and thermal Energies -1960.517978 Eh
Sum of electronic and thermal Enthalpies -1960.517034 Eh
Sum of electronic and thermal Free Energies -1960.597584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6071 3.1742 -1.5030 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9126 -143.9675 -154.8383 15.6343 7.0283 1.7878

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