GENERAL INFO

Title: 000263880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNO2S
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: -1082.39827173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6108 4.4202 -1.4813 4.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0465 -129.7785 -121.0917 -10.3977 -12.6302 -2.5287

JOB |

Energies

Energy Value Units
SCF Done: -1082.39816468 Eh
Zero-point correction 0.259805 Eh
Thermal correction to Energy 0.277056 Eh
Thermal correction to Enthalpy 0.278000 Eh
Thermal correction to Gibbs Free Energy 0.211905 Eh
Sum of electronic and zero-point Energies -1082.138360 Eh
Sum of electronic and thermal Energies -1082.121109 Eh
Sum of electronic and thermal Enthalpies -1082.120165 Eh
Sum of electronic and thermal Free Energies -1082.186259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3340 0.2588 4.7417 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1330 -118.7500 -126.2527 17.9043 10.3998 -4.0057

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