GENERAL INFO

Title: 000217075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N2O4PS3
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: -2258.38411235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 1.5959 -4.0872 4.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0807 -137.6103 -142.8803 -8.9038 -2.7457 -2.4889

JOB |

Energies

Energy Value Units
SCF Done: -2258.38403624 Eh
Zero-point correction 0.237073 Eh
Thermal correction to Energy 0.260548 Eh
Thermal correction to Enthalpy 0.261492 Eh
Thermal correction to Gibbs Free Energy 0.179185 Eh
Sum of electronic and zero-point Energies -2258.146963 Eh
Sum of electronic and thermal Energies -2258.123488 Eh
Sum of electronic and thermal Enthalpies -2258.122544 Eh
Sum of electronic and thermal Free Energies -2258.204851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3814 0.6692 4.5057 4.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0177 -138.0380 -138.4844 10.2129 -1.7202 2.3824

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