GENERAL INFO

Title: 000241862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO3S
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: -1038.60128271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6148 1.1641 0.6885 6.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7834 -115.8677 -110.3640 -0.8783 3.9106 -0.1547

JOB |

Energies

Energy Value Units
SCF Done: -1038.60127538 Eh
Zero-point correction 0.156227 Eh
Thermal correction to Energy 0.170885 Eh
Thermal correction to Enthalpy 0.171830 Eh
Thermal correction to Gibbs Free Energy 0.111782 Eh
Sum of electronic and zero-point Energies -1038.445049 Eh
Sum of electronic and thermal Energies -1038.430390 Eh
Sum of electronic and thermal Enthalpies -1038.429446 Eh
Sum of electronic and thermal Free Energies -1038.489493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5105 1.5505 -0.8938 6.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5113 -115.5224 -110.1499 -2.8852 5.1987 -0.1743

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