GENERAL INFO

Title: 000264048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O3S
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: -1246.17008060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7022 -3.8352 -1.3072 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4488 -135.8754 -129.1947 16.8947 -5.8335 6.1402

JOB |

Energies

Energy Value Units
SCF Done: -1246.17006864 Eh
Zero-point correction 0.194968 Eh
Thermal correction to Energy 0.213198 Eh
Thermal correction to Enthalpy 0.214143 Eh
Thermal correction to Gibbs Free Energy 0.143193 Eh
Sum of electronic and zero-point Energies -1245.975101 Eh
Sum of electronic and thermal Energies -1245.956870 Eh
Sum of electronic and thermal Enthalpies -1245.955926 Eh
Sum of electronic and thermal Free Energies -1246.026876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2222 -3.9826 -1.9695 5.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4088 -141.7249 -127.5359 22.1934 -0.0529 4.6156

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