GENERAL INFO

Title: 000267134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2
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: -781.133465502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5836 -2.5393 -4.8234 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4377 -96.3550 -98.9577 8.1541 11.0080 1.8264

JOB |

Energies

Energy Value Units
SCF Done: -781.133404685 Eh
Zero-point correction 0.275786 Eh
Thermal correction to Energy 0.294132 Eh
Thermal correction to Enthalpy 0.295076 Eh
Thermal correction to Gibbs Free Energy 0.228020 Eh
Sum of electronic and zero-point Energies -780.857618 Eh
Sum of electronic and thermal Energies -780.839273 Eh
Sum of electronic and thermal Enthalpies -780.838329 Eh
Sum of electronic and thermal Free Energies -780.905385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1242 2.9382 4.8207 6.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8908 -92.7646 -99.0054 -10.0050 -10.1562 3.9598

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