GENERAL INFO

Title: 000240186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.72779076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4924 0.7823 -2.2865 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1060 -141.1933 -122.6428 6.2158 -7.8619 -1.8052

JOB |

Energies

Energy Value Units
SCF Done: -1076.72785524 Eh
Zero-point correction 0.277603 Eh
Thermal correction to Energy 0.295366 Eh
Thermal correction to Enthalpy 0.296310 Eh
Thermal correction to Gibbs Free Energy 0.232800 Eh
Sum of electronic and zero-point Energies -1076.450252 Eh
Sum of electronic and thermal Energies -1076.432490 Eh
Sum of electronic and thermal Enthalpies -1076.431546 Eh
Sum of electronic and thermal Free Energies -1076.495055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1566 -2.3951 1.2895 3.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0360 -135.1418 -130.9664 -2.5916 4.8709 -8.7932

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