GENERAL INFO

Title: 000252550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br2N3O2S
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: -1202.17161604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 10.2327 0.4581 10.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0008 -145.9473 -141.3609 18.3651 8.1771 -7.0088

JOB |

Energies

Energy Value Units
SCF Done: -1202.17155711 Eh
Zero-point correction 0.213018 Eh
Thermal correction to Energy 0.233849 Eh
Thermal correction to Enthalpy 0.234793 Eh
Thermal correction to Gibbs Free Energy 0.158870 Eh
Sum of electronic and zero-point Energies -1201.958539 Eh
Sum of electronic and thermal Energies -1201.937708 Eh
Sum of electronic and thermal Enthalpies -1201.936764 Eh
Sum of electronic and thermal Free Energies -1202.012687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 9.5275 3.6950 10.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7201 -155.8384 -137.0992 -25.4943 -4.8682 3.6284

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