GENERAL INFO

Title: 000017345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 4 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: -1727.89183871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -0.9709 -0.8216 1.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8728 -113.0571 -101.3282 8.9112 8.2332 -16.0994

JOB |

Energies

Energy Value Units
SCF Done: -1727.89179271 Eh
Zero-point correction 0.186136 Eh
Thermal correction to Energy 0.203707 Eh
Thermal correction to Enthalpy 0.204651 Eh
Thermal correction to Gibbs Free Energy 0.138643 Eh
Sum of electronic and zero-point Energies -1727.705657 Eh
Sum of electronic and thermal Energies -1727.688086 Eh
Sum of electronic and thermal Enthalpies -1727.687141 Eh
Sum of electronic and thermal Free Energies -1727.753150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 1.2680 0.0852 1.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8367 -121.9497 -90.9357 11.7107 0.8777 -5.4824

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