GENERAL INFO

Title: 000090609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 8
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: -1172.07000383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -0.0019 0.3708 0.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7016 -77.9214 -134.4627 9.0072 0.0477 0.3530

JOB |

Energies

Energy Value Units
SCF Done: -1172.06991171 Eh
Zero-point correction 0.282614 Eh
Thermal correction to Energy 0.305498 Eh
Thermal correction to Enthalpy 0.306442 Eh
Thermal correction to Gibbs Free Energy 0.228635 Eh
Sum of electronic and zero-point Energies -1171.787298 Eh
Sum of electronic and thermal Energies -1171.764414 Eh
Sum of electronic and thermal Enthalpies -1171.763470 Eh
Sum of electronic and thermal Free Energies -1171.841276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0038 -0.3697 0.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0110 -118.6156 -134.4629 -23.9393 0.0018 -0.0019

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