GENERAL INFO

Title: 000134187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 1 N 3 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: -750.243688856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1713 3.3748 2.7050 8.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0322 -108.5100 -93.8483 7.3669 -0.2970 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -750.243665339 Eh
Zero-point correction 0.179619 Eh
Thermal correction to Energy 0.195327 Eh
Thermal correction to Enthalpy 0.196271 Eh
Thermal correction to Gibbs Free Energy 0.132559 Eh
Sum of electronic and zero-point Energies -750.064047 Eh
Sum of electronic and thermal Energies -750.048338 Eh
Sum of electronic and thermal Enthalpies -750.047394 Eh
Sum of electronic and thermal Free Energies -750.111106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4679 -4.4656 2.8911 8.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6256 -113.1838 -94.0828 1.4901 1.8212 2.8400

Report data Creative Commons License
This HTML file Creative Commons License