GENERAL INFO

Title: 000126438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -833.976418845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5635 -4.5657 0.5973 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3397 -96.7447 -103.2827 1.1252 -4.4539 0.2211

JOB |

Energies

Energy Value Units
SCF Done: -833.976415460 Eh
Zero-point correction 0.247221 Eh
Thermal correction to Energy 0.263960 Eh
Thermal correction to Enthalpy 0.264904 Eh
Thermal correction to Gibbs Free Energy 0.202602 Eh
Sum of electronic and zero-point Energies -833.729195 Eh
Sum of electronic and thermal Energies -833.712455 Eh
Sum of electronic and thermal Enthalpies -833.711511 Eh
Sum of electronic and thermal Free Energies -833.773813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6128 4.4863 0.7912 6.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4206 -96.8500 -103.4462 0.3763 4.6996 -0.0160

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