GENERAL INFO

Title: 000210106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122538
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: -741.893853477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6295 2.3129 -4.1991 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4225 -92.2129 -95.5414 15.7068 -1.1761 2.2283

JOB |

Energies

Energy Value Units
SCF Done: -741.893748632 Eh
Zero-point correction 0.253174 Eh
Thermal correction to Energy 0.267692 Eh
Thermal correction to Enthalpy 0.268636 Eh
Thermal correction to Gibbs Free Energy 0.209011 Eh
Sum of electronic and zero-point Energies -741.640575 Eh
Sum of electronic and thermal Energies -741.626057 Eh
Sum of electronic and thermal Enthalpies -741.625113 Eh
Sum of electronic and thermal Free Energies -741.684737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5926 3.0203 -3.7383 5.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4383 -93.8768 -94.3765 16.7267 0.9585 2.5247

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