GENERAL INFO

Title: 000201527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 6 O 4
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: -943.904760250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -10.5848 -0.5331 10.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6852 -108.6547 -104.9736 8.1439 1.2095 4.7849

JOB |

Energies

Energy Value Units
SCF Done: -943.904654155 Eh
Zero-point correction 0.291968 Eh
Thermal correction to Energy 0.311519 Eh
Thermal correction to Enthalpy 0.312463 Eh
Thermal correction to Gibbs Free Energy 0.245529 Eh
Sum of electronic and zero-point Energies -943.612686 Eh
Sum of electronic and thermal Energies -943.593135 Eh
Sum of electronic and thermal Enthalpies -943.592191 Eh
Sum of electronic and thermal Free Energies -943.659125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -10.5957 -0.2980 10.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5906 -108.6111 -105.7239 -8.0572 0.5350 -4.5924

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