GENERAL INFO

Title: 000109904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 4 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: -1406.63898003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9039 -5.7482 0.6430 12.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3931 -125.1151 -149.3723 -4.0836 -1.2867 -2.0119

JOB |

Energies

Energy Value Units
SCF Done: -1406.63907287 Eh
Zero-point correction 0.238381 Eh
Thermal correction to Energy 0.257277 Eh
Thermal correction to Enthalpy 0.258221 Eh
Thermal correction to Gibbs Free Energy 0.190736 Eh
Sum of electronic and zero-point Energies -1406.400692 Eh
Sum of electronic and thermal Energies -1406.381796 Eh
Sum of electronic and thermal Enthalpies -1406.380852 Eh
Sum of electronic and thermal Free Energies -1406.448337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0662 5.4522 -0.4000 12.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9229 -124.6996 -149.5708 7.9723 1.8000 -0.5741

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