GENERAL INFO

Title: 000014978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1114.81222046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0807 2.8263 -2.1684 7.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4025 -124.5330 -138.4811 -13.1670 -6.5459 -10.1500

JOB |

Energies

Energy Value Units
SCF Done: -1114.81222451 Eh
Zero-point correction 0.281650 Eh
Thermal correction to Energy 0.301995 Eh
Thermal correction to Enthalpy 0.302939 Eh
Thermal correction to Gibbs Free Energy 0.230589 Eh
Sum of electronic and zero-point Energies -1114.530574 Eh
Sum of electronic and thermal Energies -1114.510230 Eh
Sum of electronic and thermal Enthalpies -1114.509285 Eh
Sum of electronic and thermal Free Energies -1114.581635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9887 3.2088 1.8731 7.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6853 -124.3290 -140.1728 12.7741 -6.6942 9.1645

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