GENERAL INFO

Title: 000078773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 O 3
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: -965.703132991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6495 -0.8893 -1.4825 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3468 -122.3248 -112.7846 -0.2967 -7.2495 -1.2791

JOB |

Energies

Energy Value Units
SCF Done: -965.703145363 Eh
Zero-point correction 0.296238 Eh
Thermal correction to Energy 0.314847 Eh
Thermal correction to Enthalpy 0.315791 Eh
Thermal correction to Gibbs Free Energy 0.247550 Eh
Sum of electronic and zero-point Energies -965.406908 Eh
Sum of electronic and thermal Energies -965.388299 Eh
Sum of electronic and thermal Enthalpies -965.387355 Eh
Sum of electronic and thermal Free Energies -965.455596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6413 -0.9585 -1.4532 3.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7373 -122.3865 -112.4750 -0.7496 -7.0530 -0.7104

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