GENERAL INFO

Title: 000261538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169110
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: -741.853494263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5249 -2.4784 0.5628 8.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8380 -91.2285 -94.7340 -2.3293 1.1208 -0.8251

JOB |

Energies

Energy Value Units
SCF Done: -741.853357643 Eh
Zero-point correction 0.252852 Eh
Thermal correction to Energy 0.266189 Eh
Thermal correction to Enthalpy 0.267134 Eh
Thermal correction to Gibbs Free Energy 0.212298 Eh
Sum of electronic and zero-point Energies -741.600506 Eh
Sum of electronic and thermal Energies -741.587168 Eh
Sum of electronic and thermal Enthalpies -741.586224 Eh
Sum of electronic and thermal Free Energies -741.641060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5166 2.5696 -0.0341 8.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5645 -91.0981 -94.8747 -2.8619 0.0108 0.3776

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