GENERAL INFO

Title: 000295761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O2
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: -966.665485502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1141 0.9527 0.5625 1.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8119 -116.9790 -117.0321 11.2685 0.6124 -4.5014

JOB |

Energies

Energy Value Units
SCF Done: -966.665459551 Eh
Zero-point correction 0.301794 Eh
Thermal correction to Energy 0.322092 Eh
Thermal correction to Enthalpy 0.323036 Eh
Thermal correction to Gibbs Free Energy 0.248713 Eh
Sum of electronic and zero-point Energies -966.363665 Eh
Sum of electronic and thermal Energies -966.343367 Eh
Sum of electronic and thermal Enthalpies -966.342423 Eh
Sum of electronic and thermal Free Energies -966.416746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6340 -1.3677 -0.4407 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3386 -126.0187 -116.4199 -7.2512 1.8666 -3.6274

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