GENERAL INFO

Title: 000286148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N2O3
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: -603.478892372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 -0.8996 -0.0013 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5282 -65.0274 -68.0446 -3.7166 0.0076 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -603.478884380 Eh
Zero-point correction 0.101829 Eh
Thermal correction to Energy 0.111818 Eh
Thermal correction to Enthalpy 0.112762 Eh
Thermal correction to Gibbs Free Energy 0.065701 Eh
Sum of electronic and zero-point Energies -603.377055 Eh
Sum of electronic and thermal Energies -603.367066 Eh
Sum of electronic and thermal Enthalpies -603.366122 Eh
Sum of electronic and thermal Free Energies -603.413184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9806 -0.9534 0.0013 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9871 -65.1731 -68.0446 4.3508 0.0079 -0.0010

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