GENERAL INFO

Title: 000075302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 1 N 2 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: -903.346202792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -1.6895 -3.5283 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4955 -82.6699 -94.9577 5.9623 11.8483 1.2094

JOB |

Energies

Energy Value Units
SCF Done: -903.346182251 Eh
Zero-point correction 0.126923 Eh
Thermal correction to Energy 0.140381 Eh
Thermal correction to Enthalpy 0.141325 Eh
Thermal correction to Gibbs Free Energy 0.083643 Eh
Sum of electronic and zero-point Energies -903.219259 Eh
Sum of electronic and thermal Energies -903.205801 Eh
Sum of electronic and thermal Enthalpies -903.204857 Eh
Sum of electronic and thermal Free Energies -903.262540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3350 -3.2094 2.2480 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5995 -82.2329 -95.4736 -13.5307 8.0328 5.1263

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