GENERAL INFO

Title: 000207860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 5 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: -1957.45346709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 2.3112 -3.9307 4.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0382 -134.5282 -122.0901 21.9861 2.2934 8.4875

JOB |

Energies

Energy Value Units
SCF Done: -1957.45350740 Eh
Zero-point correction 0.255226 Eh
Thermal correction to Energy 0.278811 Eh
Thermal correction to Enthalpy 0.279756 Eh
Thermal correction to Gibbs Free Energy 0.200857 Eh
Sum of electronic and zero-point Energies -1957.198281 Eh
Sum of electronic and thermal Energies -1957.174696 Eh
Sum of electronic and thermal Enthalpies -1957.173752 Eh
Sum of electronic and thermal Free Energies -1957.252650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2551 0.1610 -4.4846 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0634 -121.6664 -132.2162 19.1212 -9.4176 7.3895

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