GENERAL INFO

Title: 000019019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1695.82763439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9779 -8.3193 2.0093 9.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4263 -102.7775 -131.4747 34.5783 12.3881 7.5011

JOB |

Energies

Energy Value Units
SCF Done: -1695.82761320 Eh
Zero-point correction 0.349160 Eh
Thermal correction to Energy 0.374608 Eh
Thermal correction to Enthalpy 0.375552 Eh
Thermal correction to Gibbs Free Energy 0.287630 Eh
Sum of electronic and zero-point Energies -1695.478453 Eh
Sum of electronic and thermal Energies -1695.453005 Eh
Sum of electronic and thermal Enthalpies -1695.452061 Eh
Sum of electronic and thermal Free Energies -1695.539983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9853 8.7860 -2.1912 9.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6370 -99.9570 -132.2545 -35.5775 -10.9374 6.3112

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