GENERAL INFO

Title: 000186741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 N 2 O 1 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: -1137.65869171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3475 -1.5355 0.0993 5.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3466 -138.5922 -127.0730 0.2258 -2.9510 -9.5241

JOB |

Energies

Energy Value Units
SCF Done: -1137.65866519 Eh
Zero-point correction 0.264378 Eh
Thermal correction to Energy 0.281922 Eh
Thermal correction to Enthalpy 0.282866 Eh
Thermal correction to Gibbs Free Energy 0.217258 Eh
Sum of electronic and zero-point Energies -1137.394287 Eh
Sum of electronic and thermal Energies -1137.376743 Eh
Sum of electronic and thermal Enthalpies -1137.375799 Eh
Sum of electronic and thermal Free Energies -1137.441408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3762 -1.4351 -0.0580 5.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8766 -139.1610 -125.8104 -1.7807 -3.1225 -9.0063

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