GENERAL INFO

Title: 000145932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1082.68990422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3475 0.3258 0.6018 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1369 -83.7442 -96.9201 -6.0660 10.9441 5.1910

JOB |

Energies

Energy Value Units
SCF Done: -1082.68990937 Eh
Zero-point correction 0.219492 Eh
Thermal correction to Energy 0.236773 Eh
Thermal correction to Enthalpy 0.237717 Eh
Thermal correction to Gibbs Free Energy 0.171809 Eh
Sum of electronic and zero-point Energies -1082.470418 Eh
Sum of electronic and thermal Energies -1082.453136 Eh
Sum of electronic and thermal Enthalpies -1082.452192 Eh
Sum of electronic and thermal Free Energies -1082.518100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3614 0.2626 -0.6009 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9511 -84.4602 -96.4678 6.0625 10.7759 -5.8873

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