GENERAL INFO

Title: 000126170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 4 O 1
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: -453.224024933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5036 2.4740 0.0037 4.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3458 -49.1606 -56.4980 -1.5747 -0.0152 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -453.224026724 Eh
Zero-point correction 0.176519 Eh
Thermal correction to Energy 0.188110 Eh
Thermal correction to Enthalpy 0.189054 Eh
Thermal correction to Gibbs Free Energy 0.138220 Eh
Sum of electronic and zero-point Energies -453.047508 Eh
Sum of electronic and thermal Energies -453.035916 Eh
Sum of electronic and thermal Enthalpies -453.034972 Eh
Sum of electronic and thermal Free Energies -453.085807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 2.5180 0.0012 4.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1541 -49.3855 -56.4980 -1.5613 -0.0141 -0.0025

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