GENERAL INFO

Title: 000263601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrN3O4
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: -864.509579517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6584 -0.2262 0.0106 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0425 -131.0545 -113.5573 17.2913 -0.0685 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -864.509529476 Eh
Zero-point correction 0.198256 Eh
Thermal correction to Energy 0.214706 Eh
Thermal correction to Enthalpy 0.215650 Eh
Thermal correction to Gibbs Free Energy 0.149980 Eh
Sum of electronic and zero-point Energies -864.311273 Eh
Sum of electronic and thermal Energies -864.294823 Eh
Sum of electronic and thermal Enthalpies -864.293879 Eh
Sum of electronic and thermal Free Energies -864.359550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6618 0.1630 -0.0111 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7896 -134.6109 -113.5559 -15.9198 -0.0118 0.0075

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