GENERAL INFO

Title: 000284999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.820224808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8237 3.6159 0.1407 10.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4350 -87.4588 -96.8376 1.8574 -0.6052 1.8312

JOB |

Energies

Energy Value Units
SCF Done: -741.820204085 Eh
Zero-point correction 0.248026 Eh
Thermal correction to Energy 0.264356 Eh
Thermal correction to Enthalpy 0.265300 Eh
Thermal correction to Gibbs Free Energy 0.202442 Eh
Sum of electronic and zero-point Energies -741.572178 Eh
Sum of electronic and thermal Energies -741.555848 Eh
Sum of electronic and thermal Enthalpies -741.554904 Eh
Sum of electronic and thermal Free Energies -741.617762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8265 3.5966 0.3172 10.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5599 -87.5798 -96.6646 2.3308 -0.1023 2.1409

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