GENERAL INFO

Title: 000214263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N2O4PS
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: -1347.15248716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5908 -3.6513 -2.1163 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2134 -93.9603 -99.9998 -9.1981 -13.9566 0.7695

JOB |

Energies

Energy Value Units
SCF Done: -1347.15247238 Eh
Zero-point correction 0.196776 Eh
Thermal correction to Energy 0.214356 Eh
Thermal correction to Enthalpy 0.215300 Eh
Thermal correction to Gibbs Free Energy 0.147026 Eh
Sum of electronic and zero-point Energies -1346.955696 Eh
Sum of electronic and thermal Energies -1346.938117 Eh
Sum of electronic and thermal Enthalpies -1346.937173 Eh
Sum of electronic and thermal Free Energies -1347.005446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4202 3.4236 2.5030 4.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3873 -95.9065 -95.7822 -20.5617 -2.8587 2.0728

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