GENERAL INFO

Title: 000135103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 5
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: -853.227206633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9401 0.6781 -2.0219 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3128 -99.6698 -98.0776 -8.3983 -8.0675 4.9442

JOB |

Energies

Energy Value Units
SCF Done: -853.227209587 Eh
Zero-point correction 0.245289 Eh
Thermal correction to Energy 0.263516 Eh
Thermal correction to Enthalpy 0.264460 Eh
Thermal correction to Gibbs Free Energy 0.194485 Eh
Sum of electronic and zero-point Energies -852.981921 Eh
Sum of electronic and thermal Energies -852.963694 Eh
Sum of electronic and thermal Enthalpies -852.962750 Eh
Sum of electronic and thermal Free Energies -853.032725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 0.8927 2.0230 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2486 -98.8222 -98.0585 8.8225 -7.8513 -5.5075

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