GENERAL INFO

Title: 000208711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1397.34213259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4582 -1.8635 -2.2949 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8789 -186.9599 -188.3915 -9.0114 -52.3493 -1.0897

JOB |

Energies

Energy Value Units
SCF Done: -1397.34213464 Eh
Zero-point correction 0.374533 Eh
Thermal correction to Energy 0.403305 Eh
Thermal correction to Enthalpy 0.404249 Eh
Thermal correction to Gibbs Free Energy 0.309482 Eh
Sum of electronic and zero-point Energies -1396.967602 Eh
Sum of electronic and thermal Energies -1396.938830 Eh
Sum of electronic and thermal Enthalpies -1396.937885 Eh
Sum of electronic and thermal Free Energies -1397.032652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6996 2.1129 1.4347 5.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5001 -177.1335 -187.3108 -55.4481 -0.0163 -3.9119

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