GENERAL INFO

Title: 000149094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 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: -984.542844397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2990 -6.2521 -2.2529 7.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2611 -110.2581 -113.4916 -0.6689 15.8535 10.8022

JOB |

Energies

Energy Value Units
SCF Done: -984.542834841 Eh
Zero-point correction 0.273789 Eh
Thermal correction to Energy 0.291935 Eh
Thermal correction to Enthalpy 0.292880 Eh
Thermal correction to Gibbs Free Energy 0.226978 Eh
Sum of electronic and zero-point Energies -984.269045 Eh
Sum of electronic and thermal Energies -984.250899 Eh
Sum of electronic and thermal Enthalpies -984.249955 Eh
Sum of electronic and thermal Free Energies -984.315857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6160 6.1376 2.0743 7.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9373 -111.0853 -112.7799 0.8202 -15.9049 10.7617

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