GENERAL INFO

Title: 000185428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.324446927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7682 5.0513 -0.3263 15.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2865 -88.9775 -95.1423 -2.0598 -0.5915 0.7522

JOB |

Energies

Energy Value Units
SCF Done: -812.324428367 Eh
Zero-point correction 0.245779 Eh
Thermal correction to Energy 0.261965 Eh
Thermal correction to Enthalpy 0.262910 Eh
Thermal correction to Gibbs Free Energy 0.200633 Eh
Sum of electronic and zero-point Energies -812.078649 Eh
Sum of electronic and thermal Energies -812.062463 Eh
Sum of electronic and thermal Enthalpies -812.061519 Eh
Sum of electronic and thermal Free Energies -812.123795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6717 5.8993 -0.0257 14.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5847 -89.3070 -95.0943 0.6707 -0.0013 0.8683

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