GENERAL INFO

Title: 000124316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -1021.43659672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3724 9.6033 -3.4250 11.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8962 -121.5235 -125.4724 -15.8747 22.9592 -9.0514

JOB |

Energies

Energy Value Units
SCF Done: -1021.43658048 Eh
Zero-point correction 0.257962 Eh
Thermal correction to Energy 0.276980 Eh
Thermal correction to Enthalpy 0.277924 Eh
Thermal correction to Gibbs Free Energy 0.209013 Eh
Sum of electronic and zero-point Energies -1021.178619 Eh
Sum of electronic and thermal Energies -1021.159601 Eh
Sum of electronic and thermal Enthalpies -1021.158657 Eh
Sum of electronic and thermal Free Energies -1021.227568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4391 9.6711 -3.1357 11.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4702 -121.9506 -126.6614 -18.8288 21.5064 -9.1927

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