GENERAL INFO

Title: 000035597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 2
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: -548.107058096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9959 -2.2677 0.0093 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8183 -83.5966 -63.4254 -1.8602 0.0185 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -548.107058305 Eh
Zero-point correction 0.155414 Eh
Thermal correction to Energy 0.166162 Eh
Thermal correction to Enthalpy 0.167106 Eh
Thermal correction to Gibbs Free Energy 0.117057 Eh
Sum of electronic and zero-point Energies -547.951644 Eh
Sum of electronic and thermal Energies -547.940896 Eh
Sum of electronic and thermal Enthalpies -547.939952 Eh
Sum of electronic and thermal Free Energies -547.990001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9983 2.2624 -0.0094 5.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5831 -83.7647 -63.4255 2.2478 -0.0120 -0.0317

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