GENERAL INFO

Title: 000030684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 3 P 1 S 2
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: -1652.70641818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7535 -1.6883 -3.3943 3.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9717 -87.6148 -110.7134 5.3848 -2.1277 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -1652.70643910 Eh
Zero-point correction 0.182519 Eh
Thermal correction to Energy 0.199499 Eh
Thermal correction to Enthalpy 0.200443 Eh
Thermal correction to Gibbs Free Energy 0.134594 Eh
Sum of electronic and zero-point Energies -1652.523920 Eh
Sum of electronic and thermal Energies -1652.506940 Eh
Sum of electronic and thermal Enthalpies -1652.505996 Eh
Sum of electronic and thermal Free Energies -1652.571845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5131 0.8619 -3.4504 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9945 -90.1320 -111.1347 0.6183 4.9613 -0.5210

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