GENERAL INFO

Title: 000190160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 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: -834.283593638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -0.3438 0.2695 0.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0973 -87.8985 -103.3903 -13.0024 -4.7453 0.7226

JOB |

Energies

Energy Value Units
SCF Done: -834.283575960 Eh
Zero-point correction 0.267517 Eh
Thermal correction to Energy 0.283856 Eh
Thermal correction to Enthalpy 0.284800 Eh
Thermal correction to Gibbs Free Energy 0.222165 Eh
Sum of electronic and zero-point Energies -834.016059 Eh
Sum of electronic and thermal Energies -833.999720 Eh
Sum of electronic and thermal Enthalpies -833.998776 Eh
Sum of electronic and thermal Free Energies -834.061411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0186 -0.2950 0.3222 0.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5078 -90.7752 -103.1030 -13.7170 -2.6176 -1.7807

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