GENERAL INFO

Title: 000003411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -982.141929086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9594 1.4499 3.8757 11.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9655 -89.0658 -101.8073 7.9585 -5.8886 -3.0469

JOB |

Energies

Energy Value Units
SCF Done: -982.141900957 Eh
Zero-point correction 0.229728 Eh
Thermal correction to Energy 0.247030 Eh
Thermal correction to Enthalpy 0.247974 Eh
Thermal correction to Gibbs Free Energy 0.184083 Eh
Sum of electronic and zero-point Energies -981.912173 Eh
Sum of electronic and thermal Energies -981.894871 Eh
Sum of electronic and thermal Enthalpies -981.893927 Eh
Sum of electronic and thermal Free Energies -981.957818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8314 1.0435 4.3383 11.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5716 -89.3775 -102.3043 12.7481 -1.9751 -0.0182

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