GENERAL INFO

Title: 000248833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O6
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: -1080.49241533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5275 -0.5885 0.5218 9.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6262 -108.1918 -127.1057 6.9701 2.5356 9.7369

JOB |

Energies

Energy Value Units
SCF Done: -1080.49236047 Eh
Zero-point correction 0.269110 Eh
Thermal correction to Energy 0.291420 Eh
Thermal correction to Enthalpy 0.292365 Eh
Thermal correction to Gibbs Free Energy 0.214268 Eh
Sum of electronic and zero-point Energies -1080.223250 Eh
Sum of electronic and thermal Energies -1080.200940 Eh
Sum of electronic and thermal Enthalpies -1080.199996 Eh
Sum of electronic and thermal Free Energies -1080.278092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5370 -0.4557 -0.5018 9.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2042 -107.2053 -129.6889 -9.1693 -1.9854 6.1139

Report data Creative Commons License
This HTML file Creative Commons License