GENERAL INFO

Title: 000215990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br2NO3S
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: -1013.30858226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6162 4.2721 0.2304 5.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3398 -123.3454 -112.2985 -9.6672 2.5340 -0.5440

JOB |

Energies

Energy Value Units
SCF Done: -1013.30856448 Eh
Zero-point correction 0.138511 Eh
Thermal correction to Energy 0.153650 Eh
Thermal correction to Enthalpy 0.154594 Eh
Thermal correction to Gibbs Free Energy 0.092813 Eh
Sum of electronic and zero-point Energies -1013.170053 Eh
Sum of electronic and thermal Energies -1013.154914 Eh
Sum of electronic and thermal Enthalpies -1013.153970 Eh
Sum of electronic and thermal Free Energies -1013.215752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3576 4.4220 -0.1873 5.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3025 -122.7324 -113.6431 15.7454 2.0640 -1.2123

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