GENERAL INFO

Title: 000112611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 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: -1637.43285775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7664 4.1222 -0.4643 6.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4210 -167.5571 -172.7122 1.1696 2.3305 -2.9466

JOB |

Energies

Energy Value Units
SCF Done: -1637.43282531 Eh
Zero-point correction 0.319343 Eh
Thermal correction to Energy 0.343015 Eh
Thermal correction to Enthalpy 0.343960 Eh
Thermal correction to Gibbs Free Energy 0.264559 Eh
Sum of electronic and zero-point Energies -1637.113483 Eh
Sum of electronic and thermal Energies -1637.089810 Eh
Sum of electronic and thermal Enthalpies -1637.088866 Eh
Sum of electronic and thermal Free Energies -1637.168266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2819 3.3204 1.0038 6.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0006 -167.9945 -170.7448 -2.7758 -0.4658 4.4520

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