GENERAL INFO

Title: 000275944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O3
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: -1043.00261005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0557 0.8138 1.7255 2.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8929 -137.7804 -125.6535 22.6581 -3.7030 0.7307

JOB |

Energies

Energy Value Units
SCF Done: -1043.00257723 Eh
Zero-point correction 0.329836 Eh
Thermal correction to Energy 0.349718 Eh
Thermal correction to Enthalpy 0.350662 Eh
Thermal correction to Gibbs Free Energy 0.280449 Eh
Sum of electronic and zero-point Energies -1042.672741 Eh
Sum of electronic and thermal Energies -1042.652860 Eh
Sum of electronic and thermal Enthalpies -1042.651916 Eh
Sum of electronic and thermal Free Energies -1042.722128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0352 -0.8458 1.7230 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3215 -140.9058 -126.2278 21.0588 5.1813 -3.1540

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