GENERAL INFO

Title: 000215062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127617
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: -779.994684523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2693 -2.9859 -1.2247 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8009 -100.2339 -99.0361 -5.6920 0.9616 -1.9417

JOB |

Energies

Energy Value Units
SCF Done: -779.994698254 Eh
Zero-point correction 0.256810 Eh
Thermal correction to Energy 0.272832 Eh
Thermal correction to Enthalpy 0.273777 Eh
Thermal correction to Gibbs Free Energy 0.213111 Eh
Sum of electronic and zero-point Energies -779.737888 Eh
Sum of electronic and thermal Energies -779.721866 Eh
Sum of electronic and thermal Enthalpies -779.720922 Eh
Sum of electronic and thermal Free Energies -779.781588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0975 -2.9714 1.4109 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0938 -99.7486 -99.2761 5.8278 0.4954 1.9818

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