GENERAL INFO

Title: 000281441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14BrClN4O6S
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: -2310.09714712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7809 -1.2872 3.8125 7.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.1058 -226.1372 -225.0435 19.7721 7.1914 -4.5322

JOB |

Energies

Energy Value Units
SCF Done: -2310.09708577 Eh
Zero-point correction 0.312036 Eh
Thermal correction to Energy 0.342622 Eh
Thermal correction to Enthalpy 0.343566 Eh
Thermal correction to Gibbs Free Energy 0.245245 Eh
Sum of electronic and zero-point Energies -2309.785050 Eh
Sum of electronic and thermal Energies -2309.754464 Eh
Sum of electronic and thermal Enthalpies -2309.753520 Eh
Sum of electronic and thermal Free Energies -2309.851841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5143 4.3562 -4.2774 7.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7522 -231.4386 -224.2792 25.0922 2.0484 -3.0023

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