GENERAL INFO

Title: 000240574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN3S
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: -1039.25498516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9501 -0.7604 0.3590 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6982 -102.7930 -120.9548 -0.8714 -0.0233 -4.0027

JOB |

Energies

Energy Value Units
SCF Done: -1039.25498822 Eh
Zero-point correction 0.216559 Eh
Thermal correction to Energy 0.233195 Eh
Thermal correction to Enthalpy 0.234139 Eh
Thermal correction to Gibbs Free Energy 0.169964 Eh
Sum of electronic and zero-point Energies -1039.038429 Eh
Sum of electronic and thermal Energies -1039.021794 Eh
Sum of electronic and thermal Enthalpies -1039.020849 Eh
Sum of electronic and thermal Free Energies -1039.085024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9383 -0.8947 0.0074 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3451 -102.8252 -121.8227 2.7264 0.0844 -0.0872

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