GENERAL INFO

Title: 000188727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Br 1 N 1 O 3 S 1
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: -1041.10954980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9755 2.3417 -0.2229 5.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4750 -106.9124 -106.2063 -3.7021 -9.9740 0.0782

JOB |

Energies

Energy Value Units
SCF Done: -1041.10956810 Eh
Zero-point correction 0.200626 Eh
Thermal correction to Energy 0.217007 Eh
Thermal correction to Enthalpy 0.217951 Eh
Thermal correction to Gibbs Free Energy 0.154618 Eh
Sum of electronic and zero-point Energies -1040.908942 Eh
Sum of electronic and thermal Energies -1040.892561 Eh
Sum of electronic and thermal Enthalpies -1040.891617 Eh
Sum of electronic and thermal Free Energies -1040.954950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8894 0.7808 2.4032 5.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9120 -104.4668 -105.8485 9.8261 -6.0310 -1.4127

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