GENERAL INFO

Title: 000000165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.502372946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8635 -0.8151 -2.3942 4.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8250 -59.0956 -61.8371 -1.9752 -0.8770 1.0464

JOB |

Energies

Energy Value Units
SCF Done: -623.502404579 Eh
Zero-point correction 0.168367 Eh
Thermal correction to Energy 0.181438 Eh
Thermal correction to Enthalpy 0.182383 Eh
Thermal correction to Gibbs Free Energy 0.126501 Eh
Sum of electronic and zero-point Energies -623.334038 Eh
Sum of electronic and thermal Energies -623.320966 Eh
Sum of electronic and thermal Enthalpies -623.320022 Eh
Sum of electronic and thermal Free Energies -623.375903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6467 -0.3272 -2.5319 5.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3988 -59.5999 -61.3469 0.2156 1.0900 -1.0818

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