GENERAL INFO

Title: 000279842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O5
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: -831.011342956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 -1.0852 -0.0016 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1515 -82.0504 -89.0115 -17.8240 -0.0106 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -831.011353295 Eh
Zero-point correction 0.144197 Eh
Thermal correction to Energy 0.157671 Eh
Thermal correction to Enthalpy 0.158615 Eh
Thermal correction to Gibbs Free Energy 0.102480 Eh
Sum of electronic and zero-point Energies -830.867156 Eh
Sum of electronic and thermal Energies -830.853682 Eh
Sum of electronic and thermal Enthalpies -830.852738 Eh
Sum of electronic and thermal Free Energies -830.908873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4986 1.0944 0.0016 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5037 -82.6083 -89.0118 18.5143 0.0106 -0.0038

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