GENERAL INFO

Title: 000244147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.969203199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5739 -3.2988 -1.1944 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7362 -79.4352 -105.5215 7.1376 5.5790 3.9726

JOB |

Energies

Energy Value Units
SCF Done: -779.969202144 Eh
Zero-point correction 0.256402 Eh
Thermal correction to Energy 0.273660 Eh
Thermal correction to Enthalpy 0.274605 Eh
Thermal correction to Gibbs Free Energy 0.209740 Eh
Sum of electronic and zero-point Energies -779.712800 Eh
Sum of electronic and thermal Energies -779.695542 Eh
Sum of electronic and thermal Enthalpies -779.694598 Eh
Sum of electronic and thermal Free Energies -779.759462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1428 3.4739 0.7431 3.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5469 -82.2865 -105.2188 -13.4003 -4.3479 0.9401

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