GENERAL INFO

Title: 000026554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 6 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: -1689.41825652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4295 -1.7823 -2.9569 7.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1935 -176.5147 -162.7324 -49.4716 -8.1698 -7.7507

JOB |

Energies

Energy Value Units
SCF Done: -1689.41821646 Eh
Zero-point correction 0.295613 Eh
Thermal correction to Energy 0.320364 Eh
Thermal correction to Enthalpy 0.321308 Eh
Thermal correction to Gibbs Free Energy 0.236269 Eh
Sum of electronic and zero-point Energies -1689.122603 Eh
Sum of electronic and thermal Energies -1689.097853 Eh
Sum of electronic and thermal Enthalpies -1689.096909 Eh
Sum of electronic and thermal Free Energies -1689.181948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3819 1.4899 -3.2097 7.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5288 -174.9290 -164.2589 -47.2633 11.6223 9.3217

Report data Creative Commons License
This HTML file Creative Commons License