GENERAL INFO

Title: 000241842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O5
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: -890.083960491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 3.4533 2.0472 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1695 -108.5821 -116.2460 -1.4032 -7.6694 -5.6401

JOB |

Energies

Energy Value Units
SCF Done: -890.083945083 Eh
Zero-point correction 0.231093 Eh
Thermal correction to Energy 0.248048 Eh
Thermal correction to Enthalpy 0.248992 Eh
Thermal correction to Gibbs Free Energy 0.184687 Eh
Sum of electronic and zero-point Energies -889.852852 Eh
Sum of electronic and thermal Energies -889.835897 Eh
Sum of electronic and thermal Enthalpies -889.834953 Eh
Sum of electronic and thermal Free Energies -889.899258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 3.6920 -0.3573 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3821 -118.9796 -107.0986 -5.8869 -3.4976 -5.1830

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