GENERAL INFO

Title: 000170661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1785.25991194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3261 0.4474 -1.9230 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5420 -134.0634 -153.0699 -10.6240 5.5973 5.8433

JOB |

Energies

Energy Value Units
SCF Done: -1785.25982804 Eh
Zero-point correction 0.290099 Eh
Thermal correction to Energy 0.314836 Eh
Thermal correction to Enthalpy 0.315780 Eh
Thermal correction to Gibbs Free Energy 0.234696 Eh
Sum of electronic and zero-point Energies -1784.969729 Eh
Sum of electronic and thermal Energies -1784.944992 Eh
Sum of electronic and thermal Enthalpies -1784.944048 Eh
Sum of electronic and thermal Free Energies -1785.025132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9085 -0.0096 -0.9236 3.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6264 -130.0000 -146.6870 -10.9545 9.1679 1.1986

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