GENERAL INFO

Title: 000155201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 5 O 1
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: -1008.04959090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3740 -4.0664 1.0203 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9074 -135.3811 -132.8602 0.1853 6.1442 -4.0609

JOB |

Energies

Energy Value Units
SCF Done: -1008.04952970 Eh
Zero-point correction 0.362501 Eh
Thermal correction to Energy 0.382710 Eh
Thermal correction to Enthalpy 0.383654 Eh
Thermal correction to Gibbs Free Energy 0.308891 Eh
Sum of electronic and zero-point Energies -1007.687028 Eh
Sum of electronic and thermal Energies -1007.666820 Eh
Sum of electronic and thermal Enthalpies -1007.665876 Eh
Sum of electronic and thermal Free Energies -1007.740639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5065 -4.1127 -0.5280 4.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2469 -133.0014 -136.0598 -0.5510 6.0710 -4.0563

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