GENERAL INFO

Title: 000122653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 5
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: -966.074701817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4206 -1.4946 0.2406 3.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5783 -107.0687 -109.2601 -3.2721 3.8265 4.6747

JOB |

Energies

Energy Value Units
SCF Done: -966.074735427 Eh
Zero-point correction 0.238010 Eh
Thermal correction to Energy 0.256959 Eh
Thermal correction to Enthalpy 0.257903 Eh
Thermal correction to Gibbs Free Energy 0.189999 Eh
Sum of electronic and zero-point Energies -965.836725 Eh
Sum of electronic and thermal Energies -965.817777 Eh
Sum of electronic and thermal Enthalpies -965.816832 Eh
Sum of electronic and thermal Free Energies -965.884736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 -1.5183 -0.0047 3.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2754 -107.2396 -109.5715 2.7174 3.9406 -4.8202

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