GENERAL INFO

Title: 000237940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrN4O4S2
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: -2021.26098889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4372 3.9234 0.0171 4.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0488 -219.8278 -181.2720 -7.9867 -0.3645 2.5443

JOB |

Energies

Energy Value Units
SCF Done: -2021.26088797 Eh
Zero-point correction 0.282753 Eh
Thermal correction to Energy 0.309911 Eh
Thermal correction to Enthalpy 0.310855 Eh
Thermal correction to Gibbs Free Energy 0.214594 Eh
Sum of electronic and zero-point Energies -2020.978135 Eh
Sum of electronic and thermal Energies -2020.950977 Eh
Sum of electronic and thermal Enthalpies -2020.950033 Eh
Sum of electronic and thermal Free Energies -2021.046294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 -3.6016 0.2564 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3287 -229.4858 -181.1267 -14.9905 -0.0211 0.0561

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