GENERAL INFO

Title: 000244972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N7O4
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: -1150.23449533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6654 -2.5486 1.5350 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2470 -126.1189 -137.6884 -2.1281 8.9815 2.6379

JOB |

Energies

Energy Value Units
SCF Done: -1150.23455807 Eh
Zero-point correction 0.306991 Eh
Thermal correction to Energy 0.330182 Eh
Thermal correction to Enthalpy 0.331127 Eh
Thermal correction to Gibbs Free Energy 0.249486 Eh
Sum of electronic and zero-point Energies -1149.927567 Eh
Sum of electronic and thermal Energies -1149.904376 Eh
Sum of electronic and thermal Enthalpies -1149.903431 Eh
Sum of electronic and thermal Free Energies -1149.985072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7216 2.1974 1.9589 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4640 -125.6177 -137.7673 -0.6946 -9.5804 -0.1249

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