GENERAL INFO

Title: 000126305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 4
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: -816.024527247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -3.1034 0.0000 3.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4364 -100.9905 -92.8391 -0.0411 -0.2711 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -816.024527205 Eh
Zero-point correction 0.244919 Eh
Thermal correction to Energy 0.262601 Eh
Thermal correction to Enthalpy 0.263545 Eh
Thermal correction to Gibbs Free Energy 0.195964 Eh
Sum of electronic and zero-point Energies -815.779609 Eh
Sum of electronic and thermal Energies -815.761927 Eh
Sum of electronic and thermal Enthalpies -815.760983 Eh
Sum of electronic and thermal Free Energies -815.828563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -3.1034 0.0000 3.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4351 -102.2450 -92.8403 -0.0025 -0.2123 -0.0001

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