GENERAL INFO

Title: 000217074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O4PS2
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: -1899.67962552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5750 -2.8802 -0.9417 3.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5587 -122.8285 -141.8759 -4.3009 13.2038 -0.9501

JOB |

Energies

Energy Value Units
SCF Done: -1899.67955647 Eh
Zero-point correction 0.262862 Eh
Thermal correction to Energy 0.285129 Eh
Thermal correction to Enthalpy 0.286073 Eh
Thermal correction to Gibbs Free Energy 0.205559 Eh
Sum of electronic and zero-point Energies -1899.416695 Eh
Sum of electronic and thermal Energies -1899.394428 Eh
Sum of electronic and thermal Enthalpies -1899.393483 Eh
Sum of electronic and thermal Free Energies -1899.473998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 2.2973 -2.0268 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6145 -124.9000 -140.9858 -10.4055 -8.7077 -5.5657

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