GENERAL INFO

Title: 000255455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O3
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: -1025.81747844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3799 -4.8212 0.3251 7.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4044 -125.8174 -124.6148 -55.8593 3.8688 -4.9094

JOB |

Energies

Energy Value Units
SCF Done: -1025.81748063 Eh
Zero-point correction 0.317202 Eh
Thermal correction to Energy 0.338899 Eh
Thermal correction to Enthalpy 0.339843 Eh
Thermal correction to Gibbs Free Energy 0.263247 Eh
Sum of electronic and zero-point Energies -1025.500278 Eh
Sum of electronic and thermal Energies -1025.478582 Eh
Sum of electronic and thermal Enthalpies -1025.477638 Eh
Sum of electronic and thermal Free Energies -1025.554233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1460 -5.0589 0.4689 7.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2799 -121.5108 -126.2557 53.3747 -6.4991 4.3926

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