GENERAL INFO

Title: 000207605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 1 N 2 O 4 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: -1324.85038725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7011 -0.2283 2.9672 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1353 -146.6514 -148.5697 5.8845 -18.6415 11.1946

JOB |

Energies

Energy Value Units
SCF Done: -1324.85037590 Eh
Zero-point correction 0.263075 Eh
Thermal correction to Energy 0.285665 Eh
Thermal correction to Enthalpy 0.286609 Eh
Thermal correction to Gibbs Free Energy 0.208384 Eh
Sum of electronic and zero-point Energies -1324.587301 Eh
Sum of electronic and thermal Energies -1324.564711 Eh
Sum of electronic and thermal Enthalpies -1324.563766 Eh
Sum of electronic and thermal Free Energies -1324.641992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6756 -0.5262 2.9710 5.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6504 -140.9313 -153.8049 3.5040 18.4081 -10.7743

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