GENERAL INFO

Title: 000234623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O5
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: -1000.58946752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0213 -0.7698 1.3704 6.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2030 -106.5144 -109.3202 -6.0866 -1.3627 -10.7849

JOB |

Energies

Energy Value Units
SCF Done: -1000.58936925 Eh
Zero-point correction 0.263735 Eh
Thermal correction to Energy 0.282896 Eh
Thermal correction to Enthalpy 0.283840 Eh
Thermal correction to Gibbs Free Energy 0.215396 Eh
Sum of electronic and zero-point Energies -1000.325634 Eh
Sum of electronic and thermal Energies -1000.306473 Eh
Sum of electronic and thermal Enthalpies -1000.305529 Eh
Sum of electronic and thermal Free Energies -1000.373973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7475 1.6309 1.7405 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4048 -105.2435 -109.0424 -4.6704 2.7050 10.9035

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