GENERAL INFO

Title: 000073046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -644.975519199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5800 -0.3592 0.9790 4.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6262 -66.1108 -86.9825 1.9661 -11.5086 1.1910

JOB |

Energies

Energy Value Units
SCF Done: -644.975516825 Eh
Zero-point correction 0.242673 Eh
Thermal correction to Energy 0.258748 Eh
Thermal correction to Enthalpy 0.259692 Eh
Thermal correction to Gibbs Free Energy 0.196071 Eh
Sum of electronic and zero-point Energies -644.732843 Eh
Sum of electronic and thermal Energies -644.716769 Eh
Sum of electronic and thermal Enthalpies -644.715824 Eh
Sum of electronic and thermal Free Energies -644.779446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5703 0.3578 1.0239 4.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1602 -66.1331 -87.2299 2.1242 11.2154 -1.5288

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