GENERAL INFO

Title: 000246562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO2S
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: -1078.81877412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3588 -6.8963 -0.0031 8.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4618 -132.9213 -105.8338 15.6260 0.0176 -0.0438

JOB |

Energies

Energy Value Units
SCF Done: -1078.81889358 Eh
Zero-point correction 0.191598 Eh
Thermal correction to Energy 0.207772 Eh
Thermal correction to Enthalpy 0.208716 Eh
Thermal correction to Gibbs Free Energy 0.145759 Eh
Sum of electronic and zero-point Energies -1078.627295 Eh
Sum of electronic and thermal Energies -1078.611122 Eh
Sum of electronic and thermal Enthalpies -1078.610178 Eh
Sum of electronic and thermal Free Energies -1078.673135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0934 -7.5486 -0.0003 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3153 -127.8596 -105.8322 28.6790 0.0176 -0.0050

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