GENERAL INFO

Title: 000004495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 5 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: -1384.71807482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 5.0360 4.0144 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4365 -155.7879 -126.1717 4.5699 -15.3540 6.3899

JOB |

Energies

Energy Value Units
SCF Done: -1384.71802119 Eh
Zero-point correction 0.232127 Eh
Thermal correction to Energy 0.252496 Eh
Thermal correction to Enthalpy 0.253440 Eh
Thermal correction to Gibbs Free Energy 0.179153 Eh
Sum of electronic and zero-point Energies -1384.485894 Eh
Sum of electronic and thermal Energies -1384.465525 Eh
Sum of electronic and thermal Enthalpies -1384.464581 Eh
Sum of electronic and thermal Free Energies -1384.538868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9535 -4.8418 -3.7768 6.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2437 -150.3132 -128.7192 -17.7254 14.7665 3.7949

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