GENERAL INFO

Title: 000078853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 2 P 1 S 3
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: -1975.55499946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9219 1.3274 -0.0372 5.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4393 -99.0042 -115.4982 4.0449 9.2906 1.1541

JOB |

Energies

Energy Value Units
SCF Done: -1975.55497232 Eh
Zero-point correction 0.181468 Eh
Thermal correction to Energy 0.198801 Eh
Thermal correction to Enthalpy 0.199745 Eh
Thermal correction to Gibbs Free Energy 0.133116 Eh
Sum of electronic and zero-point Energies -1975.373504 Eh
Sum of electronic and thermal Energies -1975.356171 Eh
Sum of electronic and thermal Enthalpies -1975.355227 Eh
Sum of electronic and thermal Free Energies -1975.421857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9828 -0.9330 -0.5388 5.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7260 -100.7048 -115.3762 4.1227 -6.8643 3.8152

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