GENERAL INFO

Title: 000055914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 5 O 3
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: -899.955178517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1669 -2.6178 -0.0628 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7050 -114.3662 -129.2664 -1.7802 -6.3996 0.1424

JOB |

Energies

Energy Value Units
SCF Done: -899.955201985 Eh
Zero-point correction 0.228921 Eh
Thermal correction to Energy 0.246631 Eh
Thermal correction to Enthalpy 0.247575 Eh
Thermal correction to Gibbs Free Energy 0.181583 Eh
Sum of electronic and zero-point Energies -899.726281 Eh
Sum of electronic and thermal Energies -899.708571 Eh
Sum of electronic and thermal Enthalpies -899.707627 Eh
Sum of electronic and thermal Free Energies -899.773619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2023 3.0291 -0.9633 3.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7048 -110.3659 -126.2442 3.6782 7.8772 -2.9440

Report data Creative Commons License
This HTML file Creative Commons License