GENERAL INFO

Title: 000145951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 8 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: -1670.28950477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3404 1.3096 0.6332 7.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5634 -148.0058 -171.5473 15.7921 6.0281 -10.8804

JOB |

Energies

Energy Value Units
SCF Done: -1670.28953718 Eh
Zero-point correction 0.267986 Eh
Thermal correction to Energy 0.292769 Eh
Thermal correction to Enthalpy 0.293714 Eh
Thermal correction to Gibbs Free Energy 0.208964 Eh
Sum of electronic and zero-point Energies -1670.021551 Eh
Sum of electronic and thermal Energies -1669.996768 Eh
Sum of electronic and thermal Enthalpies -1669.995824 Eh
Sum of electronic and thermal Free Energies -1670.080573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3061 -0.8998 1.3434 7.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8099 -143.3491 -176.6637 11.7319 -10.0834 0.1927

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