GENERAL INFO

Title: 000107740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5 O 1
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: -583.501316682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4615 -10.5033 1.2361 11.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9636 -69.2166 -73.0108 16.0658 -2.7190 -0.2908

JOB |

Energies

Energy Value Units
SCF Done: -583.501292574 Eh
Zero-point correction 0.182758 Eh
Thermal correction to Energy 0.195518 Eh
Thermal correction to Enthalpy 0.196462 Eh
Thermal correction to Gibbs Free Energy 0.143634 Eh
Sum of electronic and zero-point Energies -583.318534 Eh
Sum of electronic and thermal Energies -583.305775 Eh
Sum of electronic and thermal Enthalpies -583.304830 Eh
Sum of electronic and thermal Free Energies -583.357658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9993 -10.6630 1.0643 11.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3108 -72.5569 -72.9798 17.3565 -2.7436 -0.1321

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