GENERAL INFO

Title: 000089338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58135
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: -854.036304025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 6.2814 1.1039 6.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3233 -103.8905 -101.1768 3.5313 -13.0624 3.4860

JOB |

Energies

Energy Value Units
SCF Done: -854.036299317 Eh
Zero-point correction 0.252063 Eh
Thermal correction to Energy 0.269060 Eh
Thermal correction to Enthalpy 0.270004 Eh
Thermal correction to Gibbs Free Energy 0.205635 Eh
Sum of electronic and zero-point Energies -853.784236 Eh
Sum of electronic and thermal Energies -853.767239 Eh
Sum of electronic and thermal Enthalpies -853.766295 Eh
Sum of electronic and thermal Free Energies -853.830664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2372 6.2600 -1.1127 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4997 -104.3978 -100.2621 -4.2703 -13.6838 -3.0586

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