GENERAL INFO

Title: 000292057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrN3O4S
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: -1377.62679373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5425 0.5868 3.3027 11.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6148 -150.4130 -150.3324 2.9640 2.5389 -9.6819

JOB |

Energies

Energy Value Units
SCF Done: -1377.62668103 Eh
Zero-point correction 0.234290 Eh
Thermal correction to Energy 0.256734 Eh
Thermal correction to Enthalpy 0.257678 Eh
Thermal correction to Gibbs Free Energy 0.176609 Eh
Sum of electronic and zero-point Energies -1377.392391 Eh
Sum of electronic and thermal Energies -1377.369947 Eh
Sum of electronic and thermal Enthalpies -1377.369003 Eh
Sum of electronic and thermal Free Energies -1377.450072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0016 -2.9176 3.7209 11.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3234 -165.4922 -140.0523 5.3201 -1.4619 2.6220

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