GENERAL INFO

Title: 000175967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -1518.96977462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3295 -4.6557 -1.7936 5.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0077 -155.9088 -147.0698 -3.9340 29.2532 0.2995

JOB |

Energies

Energy Value Units
SCF Done: -1518.96986754 Eh
Zero-point correction 0.251873 Eh
Thermal correction to Energy 0.274383 Eh
Thermal correction to Enthalpy 0.275328 Eh
Thermal correction to Gibbs Free Energy 0.198125 Eh
Sum of electronic and zero-point Energies -1518.717994 Eh
Sum of electronic and thermal Energies -1518.695484 Eh
Sum of electronic and thermal Enthalpies -1518.694540 Eh
Sum of electronic and thermal Free Energies -1518.771743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5742 -4.4496 1.9727 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4396 -158.1797 -146.1414 5.3258 28.7296 -0.4664

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