GENERAL INFO

Title: 000144505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 8 O 14
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: -1682.69145203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0331 -0.0692 -3.4277 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4504 -176.9309 -157.3231 -4.1576 3.8085 0.1829

JOB |

Energies

Energy Value Units
SCF Done: -1682.69144740 Eh
Zero-point correction 0.178668 Eh
Thermal correction to Energy 0.205623 Eh
Thermal correction to Enthalpy 0.206568 Eh
Thermal correction to Gibbs Free Energy 0.116954 Eh
Sum of electronic and zero-point Energies -1682.512779 Eh
Sum of electronic and thermal Energies -1682.485824 Eh
Sum of electronic and thermal Enthalpies -1682.484880 Eh
Sum of electronic and thermal Free Energies -1682.574494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2032 0.7847 -3.2803 3.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7989 -175.9682 -158.4938 -2.9994 -5.9020 -4.5599

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