GENERAL INFO

Title: 000096547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64237
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: -899.954007511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1478 -2.1872 1.0047 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9121 -125.5519 -124.2388 4.9868 -2.9082 5.6514

JOB |

Energies

Energy Value Units
SCF Done: -899.954129202 Eh
Zero-point correction 0.229831 Eh
Thermal correction to Energy 0.247222 Eh
Thermal correction to Enthalpy 0.248166 Eh
Thermal correction to Gibbs Free Energy 0.182841 Eh
Sum of electronic and zero-point Energies -899.724298 Eh
Sum of electronic and thermal Energies -899.706908 Eh
Sum of electronic and thermal Enthalpies -899.705963 Eh
Sum of electronic and thermal Free Energies -899.771288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1985 1.3704 -1.9226 3.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9887 -121.9418 -128.9067 -4.8760 4.4538 4.7083

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