GENERAL INFO

Title: 000084186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Br 1 N 6 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: -1451.49499485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7887 1.2587 0.9717 10.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8883 -189.5739 -180.6133 2.0428 2.8202 12.4424

JOB |

Energies

Energy Value Units
SCF Done: -1451.49497888 Eh
Zero-point correction 0.366090 Eh
Thermal correction to Energy 0.396302 Eh
Thermal correction to Enthalpy 0.397246 Eh
Thermal correction to Gibbs Free Energy 0.301002 Eh
Sum of electronic and zero-point Energies -1451.128889 Eh
Sum of electronic and thermal Energies -1451.098677 Eh
Sum of electronic and thermal Enthalpies -1451.097733 Eh
Sum of electronic and thermal Free Energies -1451.193976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7331 -1.7739 -0.7564 10.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.2193 -191.9890 -179.3513 2.7760 -4.5011 11.9275

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