GENERAL INFO

Title: 000202062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Br 1 N 1 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: -1045.43589102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9087 1.7650 -2.1037 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4643 -123.3773 -124.8211 1.8843 11.4433 4.2455

JOB |

Energies

Energy Value Units
SCF Done: -1045.43591740 Eh
Zero-point correction 0.260998 Eh
Thermal correction to Energy 0.278862 Eh
Thermal correction to Enthalpy 0.279806 Eh
Thermal correction to Gibbs Free Energy 0.212659 Eh
Sum of electronic and zero-point Energies -1045.174919 Eh
Sum of electronic and thermal Energies -1045.157055 Eh
Sum of electronic and thermal Enthalpies -1045.156111 Eh
Sum of electronic and thermal Free Energies -1045.223259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3458 1.2020 2.0585 3.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3689 -120.8549 -125.4841 -3.8926 11.0755 -6.3872

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