GENERAL INFO

Title: 000097186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 4 O 4
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: -959.062019300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8929 -0.0604 1.5627 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5983 -131.2638 -135.3494 20.9836 3.2453 -7.8426

JOB |

Energies

Energy Value Units
SCF Done: -959.061958617 Eh
Zero-point correction 0.244660 Eh
Thermal correction to Energy 0.263650 Eh
Thermal correction to Enthalpy 0.264595 Eh
Thermal correction to Gibbs Free Energy 0.194936 Eh
Sum of electronic and zero-point Energies -958.817299 Eh
Sum of electronic and thermal Energies -958.798308 Eh
Sum of electronic and thermal Enthalpies -958.797364 Eh
Sum of electronic and thermal Free Energies -958.867022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 -1.2143 1.5342 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1796 -135.8285 -139.3513 9.8017 8.6857 -6.5658

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