GENERAL INFO

Title: 000012818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 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: -926.563425123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6411 0.5840 4.9743 5.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2272 -89.1468 -98.0533 -1.8335 -13.4293 -1.3678

JOB |

Energies

Energy Value Units
SCF Done: -926.563358393 Eh
Zero-point correction 0.165687 Eh
Thermal correction to Energy 0.180210 Eh
Thermal correction to Enthalpy 0.181154 Eh
Thermal correction to Gibbs Free Energy 0.122417 Eh
Sum of electronic and zero-point Energies -926.397671 Eh
Sum of electronic and thermal Energies -926.383148 Eh
Sum of electronic and thermal Enthalpies -926.382204 Eh
Sum of electronic and thermal Free Energies -926.440941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8135 -0.1142 4.9131 5.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5561 -88.9501 -97.8448 0.3772 -17.2977 0.1344

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