GENERAL INFO

Title: 000185742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3 O 4
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: -622.209213965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7125 1.2248 4.4240 6.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8879 -65.6910 -65.3220 -0.5843 -3.0416 -0.8080

JOB |

Energies

Energy Value Units
SCF Done: -622.209187537 Eh
Zero-point correction 0.150828 Eh
Thermal correction to Energy 0.163255 Eh
Thermal correction to Enthalpy 0.164199 Eh
Thermal correction to Gibbs Free Energy 0.111403 Eh
Sum of electronic and zero-point Energies -622.058359 Eh
Sum of electronic and thermal Energies -622.045933 Eh
Sum of electronic and thermal Enthalpies -622.044988 Eh
Sum of electronic and thermal Free Energies -622.097785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4013 -5.5967 -0.6242 6.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3097 -64.1781 -63.7091 1.8615 5.2409 1.9512

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