GENERAL INFO

Title: 000271111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12BrNO3S
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: -1269.39530981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2400 -4.8560 -0.0089 7.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7533 -137.8426 -135.7572 5.0259 0.0466 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1269.39532268 Eh
Zero-point correction 0.234559 Eh
Thermal correction to Energy 0.253597 Eh
Thermal correction to Enthalpy 0.254541 Eh
Thermal correction to Gibbs Free Energy 0.182405 Eh
Sum of electronic and zero-point Energies -1269.160763 Eh
Sum of electronic and thermal Energies -1269.141726 Eh
Sum of electronic and thermal Enthalpies -1269.140782 Eh
Sum of electronic and thermal Free Energies -1269.212917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4279 -4.6047 -0.0117 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7066 -138.0458 -135.7572 8.8743 0.0554 0.0055

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