GENERAL INFO

Title: 000202089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 1 O 3 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: -1193.18043050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5591 -6.4449 3.3573 8.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2021 -143.6901 -123.0540 -0.0458 -1.7157 1.4990

JOB |

Energies

Energy Value Units
SCF Done: -1193.18036003 Eh
Zero-point correction 0.221134 Eh
Thermal correction to Energy 0.240240 Eh
Thermal correction to Enthalpy 0.241184 Eh
Thermal correction to Gibbs Free Energy 0.169285 Eh
Sum of electronic and zero-point Energies -1192.959226 Eh
Sum of electronic and thermal Energies -1192.940120 Eh
Sum of electronic and thermal Enthalpies -1192.939176 Eh
Sum of electronic and thermal Free Energies -1193.011075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2637 -7.4510 -3.1457 8.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4747 -140.5775 -122.9573 15.8917 1.4748 -2.1578

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