GENERAL INFO

Title: 000216962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O4PS
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: -1501.70603240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0149 -0.1509 -1.1699 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6339 -108.4156 -126.5127 2.9299 5.8911 -3.6798

JOB |

Energies

Energy Value Units
SCF Done: -1501.70609428 Eh
Zero-point correction 0.262120 Eh
Thermal correction to Energy 0.283468 Eh
Thermal correction to Enthalpy 0.284412 Eh
Thermal correction to Gibbs Free Energy 0.208774 Eh
Sum of electronic and zero-point Energies -1501.443974 Eh
Sum of electronic and thermal Energies -1501.422626 Eh
Sum of electronic and thermal Enthalpies -1501.421682 Eh
Sum of electronic and thermal Free Energies -1501.497320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1432 -0.3932 -0.8372 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8332 -108.9372 -123.0094 -0.6268 -8.4439 -4.6272

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