GENERAL INFO

Title: 000231279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.228535921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 0.8032 -0.1556 0.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8138 -79.9236 -68.0232 0.0997 -1.6146 1.5920

JOB |

Energies

Energy Value Units
SCF Done: -607.228511688 Eh
Zero-point correction 0.170644 Eh
Thermal correction to Energy 0.181979 Eh
Thermal correction to Enthalpy 0.182923 Eh
Thermal correction to Gibbs Free Energy 0.133064 Eh
Sum of electronic and zero-point Energies -607.057868 Eh
Sum of electronic and thermal Energies -607.046533 Eh
Sum of electronic and thermal Enthalpies -607.045589 Eh
Sum of electronic and thermal Free Energies -607.095448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 -0.8161 0.0650 0.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1114 -80.1996 -67.5260 -0.2680 -0.0062 -0.1166

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