GENERAL INFO

Title: 000186186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 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: -2017.29378656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9313 8.1800 2.2582 8.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0893 -164.9169 -145.3655 2.1752 -0.2407 3.1122

JOB |

Energies

Energy Value Units
SCF Done: -2017.29374650 Eh
Zero-point correction 0.331428 Eh
Thermal correction to Energy 0.356815 Eh
Thermal correction to Enthalpy 0.357759 Eh
Thermal correction to Gibbs Free Energy 0.273917 Eh
Sum of electronic and zero-point Energies -2016.962319 Eh
Sum of electronic and thermal Energies -2016.936931 Eh
Sum of electronic and thermal Enthalpies -2016.935987 Eh
Sum of electronic and thermal Free Energies -2017.019830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 -8.6114 2.5284 8.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7435 -155.5264 -145.8809 8.5709 0.5537 -0.7634

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