GENERAL INFO

Title: 000127574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 3
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: -701.769493115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7957 1.1569 1.0031 7.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1515 -83.2126 -81.5576 -23.7983 1.6234 3.7175

JOB |

Energies

Energy Value Units
SCF Done: -701.769495336 Eh
Zero-point correction 0.217228 Eh
Thermal correction to Energy 0.231555 Eh
Thermal correction to Enthalpy 0.232499 Eh
Thermal correction to Gibbs Free Energy 0.174086 Eh
Sum of electronic and zero-point Energies -701.552267 Eh
Sum of electronic and thermal Energies -701.537941 Eh
Sum of electronic and thermal Enthalpies -701.536996 Eh
Sum of electronic and thermal Free Energies -701.595409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7009 0.5581 1.8703 7.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3993 -84.0010 -83.3872 -8.9130 22.2935 4.1101

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