GENERAL INFO

Title: 000174810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.171620014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8369 1.1281 0.0271 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4920 -113.5624 -109.9238 -11.2796 -4.6358 2.1980

JOB |

Energies

Energy Value Units
SCF Done: -946.171612748 Eh
Zero-point correction 0.252819 Eh
Thermal correction to Energy 0.269892 Eh
Thermal correction to Enthalpy 0.270836 Eh
Thermal correction to Gibbs Free Energy 0.207416 Eh
Sum of electronic and zero-point Energies -945.918793 Eh
Sum of electronic and thermal Energies -945.901721 Eh
Sum of electronic and thermal Enthalpies -945.900776 Eh
Sum of electronic and thermal Free Energies -945.964196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 1.1893 -0.2464 3.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9094 -113.3231 -109.3069 10.5820 -4.1432 -2.7510

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