GENERAL INFO

Title: 000117701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1796.45439564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9635 0.9026 3.4337 13.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6989 -192.2036 -207.5919 -12.4108 27.6626 -15.9691

JOB |

Energies

Energy Value Units
SCF Done: -1796.45434873 Eh
Zero-point correction 0.392584 Eh
Thermal correction to Energy 0.425822 Eh
Thermal correction to Enthalpy 0.426766 Eh
Thermal correction to Gibbs Free Energy 0.322158 Eh
Sum of electronic and zero-point Energies -1796.061765 Eh
Sum of electronic and thermal Energies -1796.028527 Eh
Sum of electronic and thermal Enthalpies -1796.027583 Eh
Sum of electronic and thermal Free Energies -1796.132190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9051 1.7805 3.3088 13.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0458 -195.2206 -204.9377 -6.4431 27.9013 -19.2315

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