GENERAL INFO

Title: 000210314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 O 4 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: -1506.08629076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0595 3.0170 0.2604 5.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6873 -118.6503 -111.3278 7.7811 -1.3264 3.9611

JOB |

Energies

Energy Value Units
SCF Done: -1506.08623411 Eh
Zero-point correction 0.300530 Eh
Thermal correction to Energy 0.322407 Eh
Thermal correction to Enthalpy 0.323351 Eh
Thermal correction to Gibbs Free Energy 0.245175 Eh
Sum of electronic and zero-point Energies -1505.785704 Eh
Sum of electronic and thermal Energies -1505.763828 Eh
Sum of electronic and thermal Enthalpies -1505.762883 Eh
Sum of electronic and thermal Free Energies -1505.841059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0473 0.2676 3.0368 5.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1682 -112.7292 -117.2911 2.5802 8.9874 -4.8091

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