GENERAL INFO

Title: 000254699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O3
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: -620.840421029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4302 0.9341 -0.0003 7.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8497 -71.9426 -70.5490 -2.9504 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -620.840421784 Eh
Zero-point correction 0.116069 Eh
Thermal correction to Energy 0.125724 Eh
Thermal correction to Enthalpy 0.126668 Eh
Thermal correction to Gibbs Free Energy 0.081310 Eh
Sum of electronic and zero-point Energies -620.724353 Eh
Sum of electronic and thermal Energies -620.714698 Eh
Sum of electronic and thermal Enthalpies -620.713754 Eh
Sum of electronic and thermal Free Energies -620.759112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4241 -0.9820 0.0001 7.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3206 -71.8772 -70.5490 -3.0508 0.0029 0.0003

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