GENERAL INFO

Title: 000274087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O5
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: -834.727891311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0790 -1.0275 2.1878 3.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0711 -96.4415 -98.4667 -1.4211 2.1639 5.9789

JOB |

Energies

Energy Value Units
SCF Done: -834.727838925 Eh
Zero-point correction 0.213084 Eh
Thermal correction to Energy 0.228235 Eh
Thermal correction to Enthalpy 0.229179 Eh
Thermal correction to Gibbs Free Energy 0.169938 Eh
Sum of electronic and zero-point Energies -834.514755 Eh
Sum of electronic and thermal Energies -834.499604 Eh
Sum of electronic and thermal Enthalpies -834.498660 Eh
Sum of electronic and thermal Free Energies -834.557901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9567 -2.4187 0.6982 3.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6429 -103.3686 -91.4577 -2.4153 0.5811 0.2677

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