GENERAL INFO

Title: 000088659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 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: -1273.16826052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8850 -0.4375 -0.6642 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2525 -91.6739 -88.5674 -14.2167 13.4699 -2.1375

JOB |

Energies

Energy Value Units
SCF Done: -1273.16828198 Eh
Zero-point correction 0.214614 Eh
Thermal correction to Energy 0.231863 Eh
Thermal correction to Enthalpy 0.232808 Eh
Thermal correction to Gibbs Free Energy 0.166927 Eh
Sum of electronic and zero-point Energies -1272.953668 Eh
Sum of electronic and thermal Energies -1272.936419 Eh
Sum of electronic and thermal Enthalpies -1272.935474 Eh
Sum of electronic and thermal Free Energies -1273.001355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8349 0.6954 -0.5802 2.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0899 -85.6105 -92.4805 -15.6266 -10.5310 2.0840

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