GENERAL INFO

Title: 000100149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -1504.15844065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2699 0.8949 -3.5069 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4263 -156.1645 -150.3612 1.4764 0.6431 1.5060

JOB |

Energies

Energy Value Units
SCF Done: -1504.15840003 Eh
Zero-point correction 0.353293 Eh
Thermal correction to Energy 0.380294 Eh
Thermal correction to Enthalpy 0.381238 Eh
Thermal correction to Gibbs Free Energy 0.289379 Eh
Sum of electronic and zero-point Energies -1503.805107 Eh
Sum of electronic and thermal Energies -1503.778106 Eh
Sum of electronic and thermal Enthalpies -1503.777162 Eh
Sum of electronic and thermal Free Energies -1503.869021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -1.2626 3.3407 3.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3666 -155.9376 -150.0401 -2.4368 -2.5715 0.4388

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