GENERAL INFO

Title: 000008310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 4 O 2 S 1
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: -1244.67507562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0325 7.1339 3.0962 8.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5460 -141.7849 -121.1550 -21.5934 -13.2561 7.0617

JOB |

Energies

Energy Value Units
SCF Done: -1244.67508637 Eh
Zero-point correction 0.237780 Eh
Thermal correction to Energy 0.258556 Eh
Thermal correction to Enthalpy 0.259500 Eh
Thermal correction to Gibbs Free Energy 0.185838 Eh
Sum of electronic and zero-point Energies -1244.437307 Eh
Sum of electronic and thermal Energies -1244.416530 Eh
Sum of electronic and thermal Enthalpies -1244.415586 Eh
Sum of electronic and thermal Free Energies -1244.489248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6144 7.1180 -3.3673 8.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0970 -126.2404 -136.6475 -30.9993 13.4630 6.7414

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