GENERAL INFO

Title: 000122282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -681.881745247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0001 -4.1499 4.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9302 -66.0198 -84.0182 5.8540 0.0007 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -681.881760511 Eh
Zero-point correction 0.227750 Eh
Thermal correction to Energy 0.242762 Eh
Thermal correction to Enthalpy 0.243706 Eh
Thermal correction to Gibbs Free Energy 0.185017 Eh
Sum of electronic and zero-point Energies -681.654011 Eh
Sum of electronic and thermal Energies -681.638999 Eh
Sum of electronic and thermal Enthalpies -681.638055 Eh
Sum of electronic and thermal Free Energies -681.696744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0002 4.1510 4.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6965 -65.2533 -84.1045 1.2449 -0.0007 -0.0009

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