GENERAL INFO

Title: 000110540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1726.34529278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1863 6.3257 -5.0293 8.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8481 -152.2993 -193.4318 4.4848 -3.2504 20.4670

JOB |

Energies

Energy Value Units
SCF Done: -1726.34526990 Eh
Zero-point correction 0.277758 Eh
Thermal correction to Energy 0.302648 Eh
Thermal correction to Enthalpy 0.303592 Eh
Thermal correction to Gibbs Free Energy 0.218899 Eh
Sum of electronic and zero-point Energies -1726.067512 Eh
Sum of electronic and thermal Energies -1726.042622 Eh
Sum of electronic and thermal Enthalpies -1726.041678 Eh
Sum of electronic and thermal Free Energies -1726.126370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2665 -6.5889 -4.6754 8.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9590 -152.8749 -190.5095 4.6229 3.2517 -21.5656

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