GENERAL INFO

Title: 000133135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 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: -1151.61013088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 3.7865 -1.4503 4.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7410 -155.6626 -141.7331 -5.9954 12.0457 -3.0039

JOB |

Energies

Energy Value Units
SCF Done: -1151.61015825 Eh
Zero-point correction 0.263639 Eh
Thermal correction to Energy 0.282898 Eh
Thermal correction to Enthalpy 0.283842 Eh
Thermal correction to Gibbs Free Energy 0.214840 Eh
Sum of electronic and zero-point Energies -1151.346519 Eh
Sum of electronic and thermal Energies -1151.327260 Eh
Sum of electronic and thermal Enthalpies -1151.326316 Eh
Sum of electronic and thermal Free Energies -1151.395318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 -3.8819 -1.2215 4.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8639 -154.3862 -142.9682 -11.3898 -9.5253 4.1836

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