GENERAL INFO

Title: 000081404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -628.730878896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 3.7102 0.2695 3.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4101 -77.0707 -89.5728 -14.1024 -0.7711 0.9435

JOB |

Energies

Energy Value Units
SCF Done: -628.730874649 Eh
Zero-point correction 0.240236 Eh
Thermal correction to Energy 0.255500 Eh
Thermal correction to Enthalpy 0.256444 Eh
Thermal correction to Gibbs Free Energy 0.196849 Eh
Sum of electronic and zero-point Energies -628.490639 Eh
Sum of electronic and thermal Energies -628.475375 Eh
Sum of electronic and thermal Enthalpies -628.474431 Eh
Sum of electronic and thermal Free Energies -628.534025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0721 -3.7314 -0.0325 3.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0762 -77.2309 -89.6459 -13.8045 -0.2154 -0.0044

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