GENERAL INFO

Title: 000034526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 3 O 3 P 1 S 1
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: -1559.20049338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 0.2044 -0.1320 2.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6034 -112.0285 -133.0684 -7.3094 4.3718 -6.5882

JOB |

Energies

Energy Value Units
SCF Done: -1559.20042617 Eh
Zero-point correction 0.309025 Eh
Thermal correction to Energy 0.332837 Eh
Thermal correction to Enthalpy 0.333781 Eh
Thermal correction to Gibbs Free Energy 0.253030 Eh
Sum of electronic and zero-point Energies -1558.891402 Eh
Sum of electronic and thermal Energies -1558.867590 Eh
Sum of electronic and thermal Enthalpies -1558.866645 Eh
Sum of electronic and thermal Free Energies -1558.947396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 -0.1268 0.0231 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5911 -112.6239 -133.4884 -7.8040 -4.2727 6.1714

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