GENERAL INFO

Title: 000153933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -817.060683984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7959 -1.4117 0.7649 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1775 -91.0896 -103.3863 2.0887 7.3438 3.0922

JOB |

Energies

Energy Value Units
SCF Done: -817.060664556 Eh
Zero-point correction 0.254525 Eh
Thermal correction to Energy 0.271907 Eh
Thermal correction to Enthalpy 0.272851 Eh
Thermal correction to Gibbs Free Energy 0.205092 Eh
Sum of electronic and zero-point Energies -816.806139 Eh
Sum of electronic and thermal Energies -816.788758 Eh
Sum of electronic and thermal Enthalpies -816.787814 Eh
Sum of electronic and thermal Free Energies -816.855573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7944 1.3090 0.9333 2.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1579 -90.2563 -103.9572 2.8623 -7.3847 -1.4086

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