GENERAL INFO

Title: 000208708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 1 N 5 O 5
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: -1320.10916268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9943 -0.0877 -2.8984 9.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1597 -191.7453 -174.8721 24.7860 -7.4244 0.8566

JOB |

Energies

Energy Value Units
SCF Done: -1320.10924005 Eh
Zero-point correction 0.342613 Eh
Thermal correction to Energy 0.369245 Eh
Thermal correction to Enthalpy 0.370189 Eh
Thermal correction to Gibbs Free Energy 0.280914 Eh
Sum of electronic and zero-point Energies -1319.766627 Eh
Sum of electronic and thermal Energies -1319.739995 Eh
Sum of electronic and thermal Enthalpies -1319.739051 Eh
Sum of electronic and thermal Free Energies -1319.828326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4773 2.4889 3.3521 9.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1049 -178.9476 -175.4605 -26.2213 3.5582 6.1517

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