GENERAL INFO

Title: 000217081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N2O2PS4
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: -2466.85968778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1200 1.5888 3.0832 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4213 -131.0565 -140.5667 -8.9014 13.4442 -0.6668

JOB |

Energies

Energy Value Units
SCF Done: -2466.85961807 Eh
Zero-point correction 0.202334 Eh
Thermal correction to Energy 0.224003 Eh
Thermal correction to Enthalpy 0.224947 Eh
Thermal correction to Gibbs Free Energy 0.147396 Eh
Sum of electronic and zero-point Energies -2466.657284 Eh
Sum of electronic and thermal Energies -2466.635615 Eh
Sum of electronic and thermal Enthalpies -2466.634671 Eh
Sum of electronic and thermal Free Energies -2466.712222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 1.0594 -3.2945 3.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4000 -132.4480 -135.6752 9.5963 13.9362 -1.3965

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