GENERAL INFO

Title: 000239913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4S2
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: -1617.90342247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5411 3.2311 0.1162 3.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7019 -132.7115 -122.7593 9.2744 -5.9738 3.6140

JOB |

Energies

Energy Value Units
SCF Done: -1617.90353849 Eh
Zero-point correction 0.275247 Eh
Thermal correction to Energy 0.296677 Eh
Thermal correction to Enthalpy 0.297622 Eh
Thermal correction to Gibbs Free Energy 0.221794 Eh
Sum of electronic and zero-point Energies -1617.628291 Eh
Sum of electronic and thermal Energies -1617.606861 Eh
Sum of electronic and thermal Enthalpies -1617.605917 Eh
Sum of electronic and thermal Free Energies -1617.681744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8800 2.8824 -1.2889 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0361 -125.6691 -126.3458 5.9190 -9.8940 4.2749

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