GENERAL INFO

Title: 000216814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N3O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -855.386738363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7074 -0.6569 0.5616 8.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9664 -72.4026 -98.8551 3.4956 9.6312 -2.4138

JOB |

Energies

Energy Value Units
SCF Done: -855.386721515 Eh
Zero-point correction 0.270811 Eh
Thermal correction to Energy 0.288943 Eh
Thermal correction to Enthalpy 0.289887 Eh
Thermal correction to Gibbs Free Energy 0.222544 Eh
Sum of electronic and zero-point Energies -855.115911 Eh
Sum of electronic and thermal Energies -855.097779 Eh
Sum of electronic and thermal Enthalpies -855.096835 Eh
Sum of electronic and thermal Free Energies -855.164178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2205 0.9509 -0.9167 8.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1305 -68.7945 -97.8074 -12.7579 12.8447 0.0185

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