GENERAL INFO

Title: 000102175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 4
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: -1001.56019505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9795 0.1488 1.3810 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0721 -124.3925 -123.9374 20.7724 0.7549 -7.2439

JOB |

Energies

Energy Value Units
SCF Done: -1001.56018664 Eh
Zero-point correction 0.270283 Eh
Thermal correction to Energy 0.288472 Eh
Thermal correction to Enthalpy 0.289416 Eh
Thermal correction to Gibbs Free Energy 0.222485 Eh
Sum of electronic and zero-point Energies -1001.289904 Eh
Sum of electronic and thermal Energies -1001.271715 Eh
Sum of electronic and thermal Enthalpies -1001.270771 Eh
Sum of electronic and thermal Free Energies -1001.337702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9957 -0.1195 1.3480 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7356 -125.6745 -123.6438 19.8298 0.5895 7.3856

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