GENERAL INFO

Title: 000262543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O5
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: -929.291531217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 -6.2311 5.3017 8.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2684 -109.3546 -107.0720 -15.0101 10.8698 2.7308

JOB |

Energies

Energy Value Units
SCF Done: -929.291509209 Eh
Zero-point correction 0.257181 Eh
Thermal correction to Energy 0.275378 Eh
Thermal correction to Enthalpy 0.276322 Eh
Thermal correction to Gibbs Free Energy 0.210967 Eh
Sum of electronic and zero-point Energies -929.034328 Eh
Sum of electronic and thermal Energies -929.016131 Eh
Sum of electronic and thermal Enthalpies -929.015187 Eh
Sum of electronic and thermal Free Energies -929.080542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6087 8.0537 1.3114 8.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1557 -113.0212 -105.1708 -18.7942 -1.5882 -0.2196

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