GENERAL INFO

Title: 000043959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 6
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: -982.207655316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0005 4.3693 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1672 -111.5987 -107.9246 -19.8377 0.0016 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -982.207592019 Eh
Zero-point correction 0.238132 Eh
Thermal correction to Energy 0.258165 Eh
Thermal correction to Enthalpy 0.259109 Eh
Thermal correction to Gibbs Free Energy 0.186238 Eh
Sum of electronic and zero-point Energies -981.969460 Eh
Sum of electronic and thermal Energies -981.949427 Eh
Sum of electronic and thermal Enthalpies -981.948483 Eh
Sum of electronic and thermal Free Energies -982.021354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0001 4.3688 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1601 -118.6089 -108.3999 -19.7628 0.0015 -0.0044

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