GENERAL INFO

Title: 000028528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 2
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: -741.900193886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0283 -2.1257 2.1158 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5741 -81.6660 -95.0603 3.8502 9.1316 -0.6251

JOB |

Energies

Energy Value Units
SCF Done: -741.900201058 Eh
Zero-point correction 0.252208 Eh
Thermal correction to Energy 0.267538 Eh
Thermal correction to Enthalpy 0.268482 Eh
Thermal correction to Gibbs Free Energy 0.207918 Eh
Sum of electronic and zero-point Energies -741.647993 Eh
Sum of electronic and thermal Energies -741.632663 Eh
Sum of electronic and thermal Enthalpies -741.631719 Eh
Sum of electronic and thermal Free Energies -741.692284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0111 -2.1898 2.0661 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5589 -81.7268 -94.6339 3.8900 9.6951 0.3541

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