GENERAL INFO

Title: 000231962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139548
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: -607.228311726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4059 0.0927 0.0188 1.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0994 -80.3195 -67.9114 -0.5655 0.0377 -0.0580

JOB |

Energies

Energy Value Units
SCF Done: -607.228311557 Eh
Zero-point correction 0.171313 Eh
Thermal correction to Energy 0.183156 Eh
Thermal correction to Enthalpy 0.184101 Eh
Thermal correction to Gibbs Free Energy 0.132343 Eh
Sum of electronic and zero-point Energies -607.056998 Eh
Sum of electronic and thermal Energies -607.045155 Eh
Sum of electronic and thermal Enthalpies -607.044211 Eh
Sum of electronic and thermal Free Energies -607.095968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 0.0924 -0.0176 1.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3045 -80.3170 -67.9113 0.5798 0.0324 0.0448

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