GENERAL INFO

Title: 000097642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 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: -603.348113053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0565 2.0166 0.0446 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0007 -79.1211 -69.7445 0.1138 -0.3119 0.4610

JOB |

Energies

Energy Value Units
SCF Done: -603.348100254 Eh
Zero-point correction 0.172217 Eh
Thermal correction to Energy 0.184480 Eh
Thermal correction to Enthalpy 0.185425 Eh
Thermal correction to Gibbs Free Energy 0.134391 Eh
Sum of electronic and zero-point Energies -603.175883 Eh
Sum of electronic and thermal Energies -603.163620 Eh
Sum of electronic and thermal Enthalpies -603.162676 Eh
Sum of electronic and thermal Free Energies -603.213710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1284 1.8267 0.0093 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9512 -79.3628 -69.7354 -1.1177 0.0482 -0.0015

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