GENERAL INFO

Title: 000090348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57426
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: -966.116381907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9313 1.2419 4.3335 5.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1947 -103.8009 -106.1169 14.0400 -1.7639 1.9052

JOB |

Energies

Energy Value Units
SCF Done: -966.116384773 Eh
Zero-point correction 0.240267 Eh
Thermal correction to Energy 0.258872 Eh
Thermal correction to Enthalpy 0.259817 Eh
Thermal correction to Gibbs Free Energy 0.189643 Eh
Sum of electronic and zero-point Energies -965.876117 Eh
Sum of electronic and thermal Energies -965.857512 Eh
Sum of electronic and thermal Enthalpies -965.856568 Eh
Sum of electronic and thermal Free Energies -965.926742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0183 -1.0698 4.2993 5.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4821 -103.6535 -106.3433 13.6109 1.6710 -2.1665

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