GENERAL INFO

Title: 000097207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 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: -873.358409205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5939 0.3254 0.1380 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3557 -117.1441 -108.6585 2.6283 1.7014 0.5484

JOB |

Energies

Energy Value Units
SCF Done: -873.358417185 Eh
Zero-point correction 0.281008 Eh
Thermal correction to Energy 0.298409 Eh
Thermal correction to Enthalpy 0.299354 Eh
Thermal correction to Gibbs Free Energy 0.234739 Eh
Sum of electronic and zero-point Energies -873.077410 Eh
Sum of electronic and thermal Energies -873.060008 Eh
Sum of electronic and thermal Enthalpies -873.059064 Eh
Sum of electronic and thermal Free Energies -873.123678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5926 -0.3549 0.0846 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3028 -116.8478 -108.9414 2.8540 -1.3214 -1.5921

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