GENERAL INFO

Title: 000100632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 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: -1351.66185452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3473 -0.8536 0.5124 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3513 -106.2574 -96.8714 -10.4906 4.1612 -6.2170

JOB |

Energies

Energy Value Units
SCF Done: -1351.66183029 Eh
Zero-point correction 0.269928 Eh
Thermal correction to Energy 0.289973 Eh
Thermal correction to Enthalpy 0.290918 Eh
Thermal correction to Gibbs Free Energy 0.217051 Eh
Sum of electronic and zero-point Energies -1351.391903 Eh
Sum of electronic and thermal Energies -1351.371857 Eh
Sum of electronic and thermal Enthalpies -1351.370913 Eh
Sum of electronic and thermal Free Energies -1351.444779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3674 -0.5509 -0.7702 2.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5540 -94.4192 -108.2415 -5.0221 -8.9490 4.6324

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