GENERAL INFO

Title: 000200958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119817
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: -1652.71333593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6362 -0.2651 4.0642 6.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8386 -96.8023 -106.4004 8.7571 -10.6662 4.1354

JOB |

Energies

Energy Value Units
SCF Done: -1652.71336474 Eh
Zero-point correction 0.182393 Eh
Thermal correction to Energy 0.199456 Eh
Thermal correction to Enthalpy 0.200400 Eh
Thermal correction to Gibbs Free Energy 0.135683 Eh
Sum of electronic and zero-point Energies -1652.530972 Eh
Sum of electronic and thermal Energies -1652.513909 Eh
Sum of electronic and thermal Enthalpies -1652.512964 Eh
Sum of electronic and thermal Free Energies -1652.577681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6665 0.5278 -3.9960 6.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6961 -97.3069 -104.9462 -9.7905 9.8820 4.6230

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