GENERAL INFO

Title: 000294761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186003
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: -1080.53543050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.1677 -0.0004 4.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1176 -146.5404 -121.7975 -0.0050 0.0010 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1080.53543050 Eh
Zero-point correction 0.272014 Eh
Thermal correction to Energy 0.293573 Eh
Thermal correction to Enthalpy 0.294518 Eh
Thermal correction to Gibbs Free Energy 0.217775 Eh
Sum of electronic and zero-point Energies -1080.263416 Eh
Sum of electronic and thermal Energies -1080.241857 Eh
Sum of electronic and thermal Enthalpies -1080.240913 Eh
Sum of electronic and thermal Free Energies -1080.317655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1678 0.0004 4.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1176 -147.7943 -121.7975 0.0000 0.0010 0.0023

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