GENERAL INFO

Title: 000193725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -549.249950989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5641 -0.6840 2.0556 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1422 -59.5946 -65.3790 -2.9889 2.2224 1.6416

JOB |

Energies

Energy Value Units
SCF Done: -549.249892317 Eh
Zero-point correction 0.178714 Eh
Thermal correction to Energy 0.189694 Eh
Thermal correction to Enthalpy 0.190638 Eh
Thermal correction to Gibbs Free Energy 0.141009 Eh
Sum of electronic and zero-point Energies -549.071178 Eh
Sum of electronic and thermal Energies -549.060199 Eh
Sum of electronic and thermal Enthalpies -549.059255 Eh
Sum of electronic and thermal Free Energies -549.108883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4677 0.3654 2.2463 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6594 -58.5427 -66.1228 -1.4847 3.0100 -0.5498

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