GENERAL INFO

Title: 000152367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 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: -1091.48249228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3276 -3.6291 -3.9192 5.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8613 -118.8002 -131.1433 3.1882 -1.2852 -1.6234

JOB |

Energies

Energy Value Units
SCF Done: -1091.48243750 Eh
Zero-point correction 0.236526 Eh
Thermal correction to Energy 0.255833 Eh
Thermal correction to Enthalpy 0.256777 Eh
Thermal correction to Gibbs Free Energy 0.187413 Eh
Sum of electronic and zero-point Energies -1091.245911 Eh
Sum of electronic and thermal Energies -1091.226605 Eh
Sum of electronic and thermal Enthalpies -1091.225660 Eh
Sum of electronic and thermal Free Energies -1091.295024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9065 3.6886 3.4489 5.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7271 -119.1084 -131.4511 -2.9610 -1.8530 -2.5778

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