GENERAL INFO

Title: 000149731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 Br 1 N 4 O 2 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: -1669.25949518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1764 -2.9714 1.0315 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8511 -192.0423 -181.4055 -1.6793 -8.1140 2.7087

JOB |

Energies

Energy Value Units
SCF Done: -1669.25947470 Eh
Zero-point correction 0.411537 Eh
Thermal correction to Energy 0.442391 Eh
Thermal correction to Enthalpy 0.443335 Eh
Thermal correction to Gibbs Free Energy 0.345652 Eh
Sum of electronic and zero-point Energies -1668.847937 Eh
Sum of electronic and thermal Energies -1668.817084 Eh
Sum of electronic and thermal Enthalpies -1668.816140 Eh
Sum of electronic and thermal Free Energies -1668.913822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 3.5250 -0.2867 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5267 -189.3398 -180.9328 -8.0719 4.4912 3.4344

Report data Creative Commons License
This HTML file Creative Commons License