GENERAL INFO

Title: 000190594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -452.045898972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9182 3.0194 -0.2519 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0439 -50.1951 -54.2125 -4.5108 0.4573 -0.3708

JOB |

Energies

Energy Value Units
SCF Done: -452.045894750 Eh
Zero-point correction 0.153513 Eh
Thermal correction to Energy 0.164255 Eh
Thermal correction to Enthalpy 0.165199 Eh
Thermal correction to Gibbs Free Energy 0.117346 Eh
Sum of electronic and zero-point Energies -451.892382 Eh
Sum of electronic and thermal Energies -451.881640 Eh
Sum of electronic and thermal Enthalpies -451.880695 Eh
Sum of electronic and thermal Free Energies -451.928549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8886 -3.0483 -0.0006 3.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0013 -50.4764 -54.2475 4.6690 -0.0107 0.0034

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