GENERAL INFO

Title: 000189192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 4 S 1
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: -1199.28931868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1702 -0.3799 0.7372 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3849 -115.6599 -112.0540 0.7089 13.0955 -3.6683

JOB |

Energies

Energy Value Units
SCF Done: -1199.28930191 Eh
Zero-point correction 0.278106 Eh
Thermal correction to Energy 0.298869 Eh
Thermal correction to Enthalpy 0.299813 Eh
Thermal correction to Gibbs Free Energy 0.223957 Eh
Sum of electronic and zero-point Energies -1199.011196 Eh
Sum of electronic and thermal Energies -1198.990433 Eh
Sum of electronic and thermal Enthalpies -1198.989489 Eh
Sum of electronic and thermal Free Energies -1199.065345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0981 1.1263 0.1222 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1718 -110.1241 -119.1830 6.7261 -9.7607 -1.7318

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