GENERAL INFO

Title: 000211256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N3O2
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: -588.544883973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 4.4350 4.8048 6.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7883 -72.7594 -75.1035 9.6130 10.0207 1.2346

JOB |

Energies

Energy Value Units
SCF Done: -588.544893961 Eh
Zero-point correction 0.208336 Eh
Thermal correction to Energy 0.220368 Eh
Thermal correction to Enthalpy 0.221312 Eh
Thermal correction to Gibbs Free Energy 0.169201 Eh
Sum of electronic and zero-point Energies -588.336558 Eh
Sum of electronic and thermal Energies -588.324526 Eh
Sum of electronic and thermal Enthalpies -588.323582 Eh
Sum of electronic and thermal Free Energies -588.375693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5302 -4.7007 -4.6331 6.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3866 -76.4863 -72.5471 -8.2532 -11.4621 0.2776

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