GENERAL INFO

Title: 000273359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O3
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: -1041.81248806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 2.3603 2.0781 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3980 -134.2160 -130.1836 -15.3698 -8.3147 -11.7432

JOB |

Energies

Energy Value Units
SCF Done: -1041.81244123 Eh
Zero-point correction 0.307270 Eh
Thermal correction to Energy 0.328094 Eh
Thermal correction to Enthalpy 0.329038 Eh
Thermal correction to Gibbs Free Energy 0.253280 Eh
Sum of electronic and zero-point Energies -1041.505171 Eh
Sum of electronic and thermal Energies -1041.484348 Eh
Sum of electronic and thermal Enthalpies -1041.483403 Eh
Sum of electronic and thermal Free Energies -1041.559161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6776 -3.1283 0.0425 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3423 -144.4450 -121.6002 17.3595 -1.1876 0.5103

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