GENERAL INFO

Title: 000231219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140261
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: -607.193686792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2628 -1.7578 -0.8833 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8878 -67.2390 -67.5393 -0.8684 -0.8881 2.7414

JOB |

Energies

Energy Value Units
SCF Done: -607.193655984 Eh
Zero-point correction 0.169169 Eh
Thermal correction to Energy 0.181763 Eh
Thermal correction to Enthalpy 0.182707 Eh
Thermal correction to Gibbs Free Energy 0.130150 Eh
Sum of electronic and zero-point Energies -607.024487 Eh
Sum of electronic and thermal Energies -607.011893 Eh
Sum of electronic and thermal Enthalpies -607.010949 Eh
Sum of electronic and thermal Free Energies -607.063506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9215 -1.7379 1.2626 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6358 -68.7959 -67.7873 3.5804 -4.7259 -1.8320

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