GENERAL INFO

Title: 000019656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 6 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: -1423.13933697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2198 -1.5072 4.9584 6.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8024 -133.1971 -135.7404 19.0565 26.3501 -0.4915

JOB |

Energies

Energy Value Units
SCF Done: -1423.13932700 Eh
Zero-point correction 0.253316 Eh
Thermal correction to Energy 0.274887 Eh
Thermal correction to Enthalpy 0.275831 Eh
Thermal correction to Gibbs Free Energy 0.198844 Eh
Sum of electronic and zero-point Energies -1422.886011 Eh
Sum of electronic and thermal Energies -1422.864440 Eh
Sum of electronic and thermal Enthalpies -1422.863496 Eh
Sum of electronic and thermal Free Energies -1422.940483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1339 -0.6820 -5.1909 6.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0734 -132.4256 -136.4569 -23.9120 21.5435 0.8526

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