GENERAL INFO

Title: 000110033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 6 S 2
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: -2180.62124040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0296 10.5201 0.2155 13.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5052 -182.7777 -202.6992 -21.3780 12.2966 6.7930

JOB |

Energies

Energy Value Units
SCF Done: -2180.62120017 Eh
Zero-point correction 0.314803 Eh
Thermal correction to Energy 0.344040 Eh
Thermal correction to Enthalpy 0.344984 Eh
Thermal correction to Gibbs Free Energy 0.252343 Eh
Sum of electronic and zero-point Energies -2180.306397 Eh
Sum of electronic and thermal Energies -2180.277160 Eh
Sum of electronic and thermal Enthalpies -2180.276216 Eh
Sum of electronic and thermal Free Energies -2180.368857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4998 10.9060 -0.0875 13.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7052 -174.1563 -203.4608 24.0303 12.6787 -5.8585

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