GENERAL INFO

Title: 000017142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 6
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: -1080.46701165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.0087 -3.8470 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6657 -108.8621 -129.7380 0.0613 0.0985 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -1080.46701179 Eh
Zero-point correction 0.272192 Eh
Thermal correction to Energy 0.292310 Eh
Thermal correction to Enthalpy 0.293254 Eh
Thermal correction to Gibbs Free Energy 0.220303 Eh
Sum of electronic and zero-point Energies -1080.194820 Eh
Sum of electronic and thermal Energies -1080.174702 Eh
Sum of electronic and thermal Enthalpies -1080.173758 Eh
Sum of electronic and thermal Free Energies -1080.246709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.0176 -3.8471 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8533 -108.6739 -129.3361 -0.0733 -0.0586 0.0898

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