GENERAL INFO

Title: 000065095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38676
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: -1021.42298859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3527 5.8840 -2.2469 7.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7628 -125.5740 -124.1353 -5.5698 19.1694 -4.3626

JOB |

Energies

Energy Value Units
SCF Done: -1021.42297245 Eh
Zero-point correction 0.257728 Eh
Thermal correction to Energy 0.276334 Eh
Thermal correction to Enthalpy 0.277278 Eh
Thermal correction to Gibbs Free Energy 0.209471 Eh
Sum of electronic and zero-point Energies -1021.165244 Eh
Sum of electronic and thermal Energies -1021.146639 Eh
Sum of electronic and thermal Enthalpies -1021.145695 Eh
Sum of electronic and thermal Free Energies -1021.213502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3499 -5.8322 -2.3832 7.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5208 -126.4317 -123.4913 -5.7853 -19.1886 4.6506

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