GENERAL INFO

Title: 000282534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180752
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: -741.863918159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 -0.9178 1.1612 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1976 -88.3188 -89.4543 -1.3498 8.6426 1.2715

JOB |

Energies

Energy Value Units
SCF Done: -741.863887667 Eh
Zero-point correction 0.248190 Eh
Thermal correction to Energy 0.264652 Eh
Thermal correction to Enthalpy 0.265596 Eh
Thermal correction to Gibbs Free Energy 0.200995 Eh
Sum of electronic and zero-point Energies -741.615698 Eh
Sum of electronic and thermal Energies -741.599235 Eh
Sum of electronic and thermal Enthalpies -741.598291 Eh
Sum of electronic and thermal Free Energies -741.662893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1991 0.2375 -1.4443 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7465 -87.1767 -90.6041 -1.9554 -8.0439 0.9158

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