GENERAL INFO

Title: 000022628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 N 1 O 5 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: -1379.19016211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1337 2.1560 1.1264 3.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5119 -149.4808 -145.7685 -2.8279 11.1702 1.9743

JOB |

Energies

Energy Value Units
SCF Done: -1379.19011492 Eh
Zero-point correction 0.192930 Eh
Thermal correction to Energy 0.212386 Eh
Thermal correction to Enthalpy 0.213330 Eh
Thermal correction to Gibbs Free Energy 0.143471 Eh
Sum of electronic and zero-point Energies -1378.997185 Eh
Sum of electronic and thermal Energies -1378.977729 Eh
Sum of electronic and thermal Enthalpies -1378.976785 Eh
Sum of electronic and thermal Free Energies -1379.046644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1646 -2.0790 1.1834 3.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4149 -147.4766 -146.1361 -4.8395 -10.4102 -2.8073

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