GENERAL INFO

Title: 000186178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2O3PS
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: -1464.67739304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8089 -3.6921 0.6471 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7139 -113.6855 -115.6463 -3.2045 2.2346 3.3838

JOB |

Energies

Energy Value Units
SCF Done: -1464.67747475 Eh
Zero-point correction 0.264063 Eh
Thermal correction to Energy 0.284910 Eh
Thermal correction to Enthalpy 0.285854 Eh
Thermal correction to Gibbs Free Energy 0.212062 Eh
Sum of electronic and zero-point Energies -1464.413412 Eh
Sum of electronic and thermal Energies -1464.392565 Eh
Sum of electronic and thermal Enthalpies -1464.391621 Eh
Sum of electronic and thermal Free Energies -1464.465413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6590 3.7217 0.8512 4.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0425 -110.9253 -116.2095 -2.7073 -2.0315 -3.1678

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