GENERAL INFO

Title: 000263509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N5O
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: -969.996090084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7385 -4.6591 4.4132 14.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7236 -130.0733 -136.3586 32.4284 -26.2027 -2.5261

JOB |

Energies

Energy Value Units
SCF Done: -969.996126242 Eh
Zero-point correction 0.351499 Eh
Thermal correction to Energy 0.373466 Eh
Thermal correction to Enthalpy 0.374411 Eh
Thermal correction to Gibbs Free Energy 0.298518 Eh
Sum of electronic and zero-point Energies -969.644627 Eh
Sum of electronic and thermal Energies -969.622660 Eh
Sum of electronic and thermal Enthalpies -969.621716 Eh
Sum of electronic and thermal Free Energies -969.697608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5579 4.3849 -0.6262 14.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2560 -113.6915 -136.5072 -26.2139 2.6799 -0.4871

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