GENERAL INFO

Title: 000104717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Br 2 N 1 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: -1284.26185163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 4.0608 2.3911 4.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1981 -154.6751 -171.5658 -9.0368 -8.6355 -8.3146

JOB |

Energies

Energy Value Units
SCF Done: -1284.26187434 Eh
Zero-point correction 0.252948 Eh
Thermal correction to Energy 0.275485 Eh
Thermal correction to Enthalpy 0.276429 Eh
Thermal correction to Gibbs Free Energy 0.195360 Eh
Sum of electronic and zero-point Energies -1284.008926 Eh
Sum of electronic and thermal Energies -1283.986389 Eh
Sum of electronic and thermal Enthalpies -1283.985445 Eh
Sum of electronic and thermal Free Energies -1284.066514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 -4.1073 -2.1752 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3690 -154.1382 -171.1140 2.6603 7.7988 -10.2470

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