GENERAL INFO

Title: 000052524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 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: -869.663980609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -10.4633 -0.0129 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5926 -92.5583 -108.6622 -0.0012 0.0022 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -869.663980619 Eh
Zero-point correction 0.287409 Eh
Thermal correction to Energy 0.309077 Eh
Thermal correction to Enthalpy 0.310021 Eh
Thermal correction to Gibbs Free Energy 0.235561 Eh
Sum of electronic and zero-point Energies -869.376572 Eh
Sum of electronic and thermal Energies -869.354904 Eh
Sum of electronic and thermal Enthalpies -869.353960 Eh
Sum of electronic and thermal Free Energies -869.428420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -10.4633 0.0046 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5926 -92.9018 -108.6622 -0.0001 0.0025 0.0021

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