GENERAL INFO

Title: 000084392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 3
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: -942.457837742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6966 -1.9346 1.4959 5.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1261 -107.0509 -119.4914 9.6347 0.9440 -7.0259

JOB |

Energies

Energy Value Units
SCF Done: -942.457833013 Eh
Zero-point correction 0.255588 Eh
Thermal correction to Energy 0.273092 Eh
Thermal correction to Enthalpy 0.274036 Eh
Thermal correction to Gibbs Free Energy 0.208981 Eh
Sum of electronic and zero-point Energies -942.202245 Eh
Sum of electronic and thermal Energies -942.184741 Eh
Sum of electronic and thermal Enthalpies -942.183797 Eh
Sum of electronic and thermal Free Energies -942.248852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7005 2.0152 1.3727 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0226 -107.3460 -119.7020 9.4137 0.4034 7.0790

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