GENERAL INFO

Title: 000039446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26303
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: -628.715680980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2810 1.8931 -0.4510 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7134 -72.1591 -84.1042 7.8256 -0.2551 -1.9004

JOB |

Energies

Energy Value Units
SCF Done: -628.715612593 Eh
Zero-point correction 0.240636 Eh
Thermal correction to Energy 0.255310 Eh
Thermal correction to Enthalpy 0.256254 Eh
Thermal correction to Gibbs Free Energy 0.196210 Eh
Sum of electronic and zero-point Energies -628.474977 Eh
Sum of electronic and thermal Energies -628.460303 Eh
Sum of electronic and thermal Enthalpies -628.459359 Eh
Sum of electronic and thermal Free Energies -628.519403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 1.8058 0.1338 2.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2261 -70.5533 -84.4930 6.0375 1.6088 0.8940

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