GENERAL INFO

Title: 000295800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16BrN3O2S
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: -1306.11884012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0114 3.3309 -0.3559 6.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7471 -160.0735 -145.1402 24.3793 0.6223 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1306.11882315 Eh
Zero-point correction 0.286600 Eh
Thermal correction to Energy 0.308775 Eh
Thermal correction to Enthalpy 0.309719 Eh
Thermal correction to Gibbs Free Energy 0.231493 Eh
Sum of electronic and zero-point Energies -1305.832223 Eh
Sum of electronic and thermal Energies -1305.810049 Eh
Sum of electronic and thermal Enthalpies -1305.809104 Eh
Sum of electronic and thermal Free Energies -1305.887330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8284 -4.6429 -0.3538 6.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7951 -144.0447 -145.2800 32.0041 0.4867 -1.9968

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