GENERAL INFO

Title: 000240581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149525
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: -607.232246886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2101 0.6442 0.0017 0.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9936 -75.4218 -67.4532 0.0548 -0.0014 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -607.232251226 Eh
Zero-point correction 0.169701 Eh
Thermal correction to Energy 0.181836 Eh
Thermal correction to Enthalpy 0.182780 Eh
Thermal correction to Gibbs Free Energy 0.132114 Eh
Sum of electronic and zero-point Energies -607.062550 Eh
Sum of electronic and thermal Energies -607.050415 Eh
Sum of electronic and thermal Enthalpies -607.049471 Eh
Sum of electronic and thermal Free Energies -607.100137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2675 0.6222 0.0017 0.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9493 -75.4235 -67.4531 0.4710 -0.0019 -0.0050

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