GENERAL INFO

Title: 000063877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -835.250923377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7357 -0.7597 -1.2316 1.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9029 -112.1218 -93.4601 0.5438 7.1726 -9.6928

JOB |

Energies

Energy Value Units
SCF Done: -835.250908585 Eh
Zero-point correction 0.274433 Eh
Thermal correction to Energy 0.291633 Eh
Thermal correction to Enthalpy 0.292577 Eh
Thermal correction to Gibbs Free Energy 0.226824 Eh
Sum of electronic and zero-point Energies -834.976475 Eh
Sum of electronic and thermal Energies -834.959276 Eh
Sum of electronic and thermal Enthalpies -834.958332 Eh
Sum of electronic and thermal Free Energies -835.024084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 1.2570 0.6502 1.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3279 -96.2220 -110.1198 8.7180 -0.4037 -11.1057

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