GENERAL INFO

Title: 000175439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Br 1 N 5 O 5 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: -1950.14314908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5238 0.6685 0.0540 4.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3117 -212.5793 -221.6939 -16.9895 -8.2378 0.8643

JOB |

Energies

Energy Value Units
SCF Done: -1950.14314744 Eh
Zero-point correction 0.442404 Eh
Thermal correction to Energy 0.477618 Eh
Thermal correction to Enthalpy 0.478562 Eh
Thermal correction to Gibbs Free Energy 0.368927 Eh
Sum of electronic and zero-point Energies -1949.700744 Eh
Sum of electronic and thermal Energies -1949.665530 Eh
Sum of electronic and thermal Enthalpies -1949.664586 Eh
Sum of electronic and thermal Free Energies -1949.774220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5097 -0.7649 0.0475 4.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9689 -212.1478 -221.2481 -18.2570 2.6693 0.8860

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