GENERAL INFO

Title: 000112373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 7 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: -1575.58756794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4824 1.2905 -1.9564 6.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2129 -168.8773 -145.1960 -6.9829 20.0060 8.8926

JOB |

Energies

Energy Value Units
SCF Done: -1575.58749367 Eh
Zero-point correction 0.289124 Eh
Thermal correction to Energy 0.314928 Eh
Thermal correction to Enthalpy 0.315872 Eh
Thermal correction to Gibbs Free Energy 0.229543 Eh
Sum of electronic and zero-point Energies -1575.298369 Eh
Sum of electronic and thermal Energies -1575.272566 Eh
Sum of electronic and thermal Enthalpies -1575.271622 Eh
Sum of electronic and thermal Free Energies -1575.357951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3700 -0.5716 2.5718 6.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8076 -161.0558 -154.4968 -1.9775 -18.5220 13.0537

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