GENERAL INFO

Title: 000179448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 1 O 4 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: -1601.10372376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9025 2.1486 -3.3469 7.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5442 -116.5808 -133.5086 -3.6489 3.7550 0.1517

JOB |

Energies

Energy Value Units
SCF Done: -1601.10367885 Eh
Zero-point correction 0.315238 Eh
Thermal correction to Energy 0.338918 Eh
Thermal correction to Enthalpy 0.339862 Eh
Thermal correction to Gibbs Free Energy 0.259348 Eh
Sum of electronic and zero-point Energies -1600.788441 Eh
Sum of electronic and thermal Energies -1600.764761 Eh
Sum of electronic and thermal Enthalpies -1600.763817 Eh
Sum of electronic and thermal Free Energies -1600.844330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6483 -1.8017 1.7918 7.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0094 -116.4088 -133.1092 1.3574 -1.7700 0.6356

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