GENERAL INFO

Title: 000109730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85173
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: -2180.61920790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4277 -0.4122 -2.9290 8.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2233 -207.1154 -204.0176 -11.2041 1.1612 6.1883

JOB |

Energies

Energy Value Units
SCF Done: -2180.61920528 Eh
Zero-point correction 0.314814 Eh
Thermal correction to Energy 0.343994 Eh
Thermal correction to Enthalpy 0.344938 Eh
Thermal correction to Gibbs Free Energy 0.253178 Eh
Sum of electronic and zero-point Energies -2180.304391 Eh
Sum of electronic and thermal Energies -2180.275211 Eh
Sum of electronic and thermal Enthalpies -2180.274267 Eh
Sum of electronic and thermal Free Energies -2180.366027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3498 -1.5713 2.7554 8.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8956 -202.2026 -204.0393 24.3825 3.1651 -5.4604

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