GENERAL INFO

Title: 000234595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138083
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: -620.857055517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1796 3.5865 -0.0002 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0986 -52.6525 -70.3985 3.5489 0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -620.857050215 Eh
Zero-point correction 0.116072 Eh
Thermal correction to Energy 0.125277 Eh
Thermal correction to Enthalpy 0.126221 Eh
Thermal correction to Gibbs Free Energy 0.081728 Eh
Sum of electronic and zero-point Energies -620.740978 Eh
Sum of electronic and thermal Energies -620.731774 Eh
Sum of electronic and thermal Enthalpies -620.730829 Eh
Sum of electronic and thermal Free Energies -620.775323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0627 3.6552 0.0002 4.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8390 -53.2136 -70.3984 -5.1703 0.0007 0.0008

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