GENERAL INFO

Title: 000013279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -854.153914671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 -5.9720 3.4886 6.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0600 -97.8848 -101.7237 16.9471 11.4434 -7.2762

JOB |

Energies

Energy Value Units
SCF Done: -854.153819324 Eh
Zero-point correction 0.253324 Eh
Thermal correction to Energy 0.270262 Eh
Thermal correction to Enthalpy 0.271206 Eh
Thermal correction to Gibbs Free Energy 0.208869 Eh
Sum of electronic and zero-point Energies -853.900495 Eh
Sum of electronic and thermal Energies -853.883558 Eh
Sum of electronic and thermal Enthalpies -853.882613 Eh
Sum of electronic and thermal Free Energies -853.944950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8378 5.6284 3.9302 6.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6186 -104.2891 -100.8548 16.2509 -9.5820 6.8811

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