GENERAL INFO

Title: 000199316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118888
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: -1244.67511212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8142 6.1183 3.1929 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4476 -148.0150 -119.0772 -15.0912 -16.8029 2.7712

JOB |

Energies

Energy Value Units
SCF Done: -1244.67518549 Eh
Zero-point correction 0.237639 Eh
Thermal correction to Energy 0.258567 Eh
Thermal correction to Enthalpy 0.259511 Eh
Thermal correction to Gibbs Free Energy 0.185565 Eh
Sum of electronic and zero-point Energies -1244.437547 Eh
Sum of electronic and thermal Energies -1244.416618 Eh
Sum of electronic and thermal Enthalpies -1244.415674 Eh
Sum of electronic and thermal Free Energies -1244.489620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3932 3.9118 -5.2500 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9365 -137.0953 -138.6127 -16.1430 17.1388 7.6495

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