GENERAL INFO

Title: 000063316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Br 2 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: -1568.34822111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2705 4.4097 -1.0641 6.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3277 -209.5818 -184.6505 -9.9035 -2.0608 -11.6050

JOB |

Energies

Energy Value Units
SCF Done: -1568.34819715 Eh
Zero-point correction 0.332634 Eh
Thermal correction to Energy 0.361294 Eh
Thermal correction to Enthalpy 0.362238 Eh
Thermal correction to Gibbs Free Energy 0.269714 Eh
Sum of electronic and zero-point Energies -1568.015563 Eh
Sum of electronic and thermal Energies -1567.986903 Eh
Sum of electronic and thermal Enthalpies -1567.985959 Eh
Sum of electronic and thermal Free Energies -1568.078483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6633 -3.7535 -1.7219 6.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6451 -211.1425 -181.1258 -12.1976 -1.1405 5.9098

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