GENERAL INFO

Title: 000105225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 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: -889.358310986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 2.3477 0.8772 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8886 -96.7499 -107.1889 -1.1373 -5.1780 -3.5582

JOB |

Energies

Energy Value Units
SCF Done: -889.358293383 Eh
Zero-point correction 0.266900 Eh
Thermal correction to Energy 0.285342 Eh
Thermal correction to Enthalpy 0.286286 Eh
Thermal correction to Gibbs Free Energy 0.218522 Eh
Sum of electronic and zero-point Energies -889.091393 Eh
Sum of electronic and thermal Energies -889.072952 Eh
Sum of electronic and thermal Enthalpies -889.072007 Eh
Sum of electronic and thermal Free Energies -889.139771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2269 -2.0021 1.5314 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2424 -95.7650 -108.1415 -0.0270 5.3475 0.1095

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