GENERAL INFO

Title: 000192466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 4
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: -924.251641067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3752 1.4850 -2.7382 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0075 -92.6120 -104.8152 15.3425 -3.3588 -12.4871

JOB |

Energies

Energy Value Units
SCF Done: -924.251591313 Eh
Zero-point correction 0.237601 Eh
Thermal correction to Energy 0.253795 Eh
Thermal correction to Enthalpy 0.254740 Eh
Thermal correction to Gibbs Free Energy 0.194037 Eh
Sum of electronic and zero-point Energies -924.013990 Eh
Sum of electronic and thermal Energies -923.997796 Eh
Sum of electronic and thermal Enthalpies -923.996852 Eh
Sum of electronic and thermal Free Energies -924.057555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2952 -1.8207 -2.6315 4.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3575 -91.2310 -107.4686 16.1221 2.7156 10.9146

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