GENERAL INFO

Title: 000241835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrCl2N3S
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: -1995.99634624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8657 3.6344 -1.8134 4.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4695 -143.2091 -145.4394 -10.5274 -4.7671 3.0692

JOB |

Energies

Energy Value Units
SCF Done: -1995.99634424 Eh
Zero-point correction 0.202419 Eh
Thermal correction to Energy 0.221949 Eh
Thermal correction to Enthalpy 0.222893 Eh
Thermal correction to Gibbs Free Energy 0.148803 Eh
Sum of electronic and zero-point Energies -1995.793926 Eh
Sum of electronic and thermal Energies -1995.774395 Eh
Sum of electronic and thermal Enthalpies -1995.773451 Eh
Sum of electronic and thermal Free Energies -1995.847542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8772 3.6408 -1.7885 4.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5446 -142.7556 -145.0915 -9.4807 -5.2935 2.5224

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