GENERAL INFO

Title: 000280330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O6
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: -1079.24421252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1069 -3.5650 2.8666 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2727 -127.5680 -120.6231 16.7911 20.6634 1.1169

JOB |

Energies

Energy Value Units
SCF Done: -1079.24426483 Eh
Zero-point correction 0.250730 Eh
Thermal correction to Energy 0.269222 Eh
Thermal correction to Enthalpy 0.270166 Eh
Thermal correction to Gibbs Free Energy 0.203010 Eh
Sum of electronic and zero-point Energies -1078.993535 Eh
Sum of electronic and thermal Energies -1078.975043 Eh
Sum of electronic and thermal Enthalpies -1078.974099 Eh
Sum of electronic and thermal Free Energies -1079.041255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 2.6572 3.7063 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4094 -125.3371 -121.7549 21.7150 -14.9384 -2.8108

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