GENERAL INFO

Title: 000246038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.474274890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6858 0.2220 0.0011 0.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2120 -86.9834 -87.0889 14.5662 -0.3968 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -758.474272859 Eh
Zero-point correction 0.187059 Eh
Thermal correction to Energy 0.201304 Eh
Thermal correction to Enthalpy 0.202248 Eh
Thermal correction to Gibbs Free Energy 0.144612 Eh
Sum of electronic and zero-point Energies -758.287214 Eh
Sum of electronic and thermal Energies -758.272969 Eh
Sum of electronic and thermal Enthalpies -758.272025 Eh
Sum of electronic and thermal Free Energies -758.329661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 0.2197 0.0010 0.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1753 -87.0790 -87.0800 -14.5763 -0.0120 -0.0157

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