GENERAL INFO

Title: 000170643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1335.17629589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 1.3489 -0.8045 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2520 -142.2280 -167.0329 5.1647 -5.7395 6.1684

JOB |

Energies

Energy Value Units
SCF Done: -1335.17630940 Eh
Zero-point correction 0.209345 Eh
Thermal correction to Energy 0.231467 Eh
Thermal correction to Enthalpy 0.232411 Eh
Thermal correction to Gibbs Free Energy 0.152608 Eh
Sum of electronic and zero-point Energies -1334.966964 Eh
Sum of electronic and thermal Energies -1334.944842 Eh
Sum of electronic and thermal Enthalpies -1334.943898 Eh
Sum of electronic and thermal Free Energies -1335.023702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1389 -1.4462 -0.7474 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6274 -146.2094 -167.1307 6.6542 2.9594 -9.3427

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