GENERAL INFO

Title: 000020237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -448.604789979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2234 5.2810 0.0013 7.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5953 -41.7169 -47.9390 -0.8429 -0.0037 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -448.604789997 Eh
Zero-point correction 0.100648 Eh
Thermal correction to Energy 0.109220 Eh
Thermal correction to Enthalpy 0.110164 Eh
Thermal correction to Gibbs Free Energy 0.066768 Eh
Sum of electronic and zero-point Energies -448.504142 Eh
Sum of electronic and thermal Energies -448.495570 Eh
Sum of electronic and thermal Enthalpies -448.494626 Eh
Sum of electronic and thermal Free Energies -448.538022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2140 5.2904 0.0012 7.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1391 -42.1748 -47.9390 -0.3310 -0.0034 0.0005

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