GENERAL INFO

Title: 000026555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16958
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: -1689.42619320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9533 4.4828 0.8458 4.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2055 -176.8169 -161.0536 48.6992 -25.4930 3.3359

JOB |

Energies

Energy Value Units
SCF Done: -1689.42616346 Eh
Zero-point correction 0.295955 Eh
Thermal correction to Energy 0.320779 Eh
Thermal correction to Enthalpy 0.321723 Eh
Thermal correction to Gibbs Free Energy 0.236040 Eh
Sum of electronic and zero-point Energies -1689.130208 Eh
Sum of electronic and thermal Energies -1689.105384 Eh
Sum of electronic and thermal Enthalpies -1689.104440 Eh
Sum of electronic and thermal Free Energies -1689.190123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9914 2.2867 3.9380 4.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7492 -168.6254 -166.0635 49.3708 21.7840 -8.4124

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