GENERAL INFO

Title: 000258481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrNO3S
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: -1190.78640077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6901 0.3650 -4.0018 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3722 -133.1662 -130.7943 -15.9872 15.6587 -6.6926

JOB |

Energies

Energy Value Units
SCF Done: -1190.78641373 Eh
Zero-point correction 0.175769 Eh
Thermal correction to Energy 0.193906 Eh
Thermal correction to Enthalpy 0.194850 Eh
Thermal correction to Gibbs Free Energy 0.124144 Eh
Sum of electronic and zero-point Energies -1190.610644 Eh
Sum of electronic and thermal Energies -1190.592508 Eh
Sum of electronic and thermal Enthalpies -1190.591564 Eh
Sum of electronic and thermal Free Energies -1190.662270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9284 -2.4510 -2.8856 5.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0588 -130.5087 -133.6770 -22.5347 -11.8300 7.6126

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