GENERAL INFO

Title: 000216965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O3PS2
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: -1824.54580787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 0.5833 -2.2306 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1436 -135.8678 -125.7142 -6.9230 5.7631 2.3622

JOB |

Energies

Energy Value Units
SCF Done: -1824.54559687 Eh
Zero-point correction 0.259999 Eh
Thermal correction to Energy 0.281920 Eh
Thermal correction to Enthalpy 0.282864 Eh
Thermal correction to Gibbs Free Energy 0.204418 Eh
Sum of electronic and zero-point Energies -1824.285598 Eh
Sum of electronic and thermal Energies -1824.263677 Eh
Sum of electronic and thermal Enthalpies -1824.262733 Eh
Sum of electronic and thermal Free Energies -1824.341178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5574 -1.6173 -1.6725 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0506 -131.3926 -127.2555 -11.3062 3.4060 2.9186

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