GENERAL INFO

Title: 000013478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9997
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: -1080.52152604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9807 -3.1181 0.0049 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6700 -131.8034 -116.3340 -1.3015 0.0135 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1080.52152113 Eh
Zero-point correction 0.266577 Eh
Thermal correction to Energy 0.287559 Eh
Thermal correction to Enthalpy 0.288503 Eh
Thermal correction to Gibbs Free Energy 0.213417 Eh
Sum of electronic and zero-point Energies -1080.254944 Eh
Sum of electronic and thermal Energies -1080.233962 Eh
Sum of electronic and thermal Enthalpies -1080.233018 Eh
Sum of electronic and thermal Free Energies -1080.308104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9428 3.1539 0.0049 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9784 -132.2389 -116.3340 -1.1014 -0.0165 0.0131

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