GENERAL INFO

Title: 000101638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1019.79716374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5297 3.2589 -2.0623 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3710 -121.7149 -123.2340 4.3775 11.4475 -2.4685

JOB |

Energies

Energy Value Units
SCF Done: -1019.79712076 Eh
Zero-point correction 0.288983 Eh
Thermal correction to Energy 0.308932 Eh
Thermal correction to Enthalpy 0.309876 Eh
Thermal correction to Gibbs Free Energy 0.238504 Eh
Sum of electronic and zero-point Energies -1019.508138 Eh
Sum of electronic and thermal Energies -1019.488189 Eh
Sum of electronic and thermal Enthalpies -1019.487245 Eh
Sum of electronic and thermal Free Energies -1019.558616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5041 3.3944 -1.8792 5.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9778 -121.6603 -122.9455 3.2372 10.9884 -2.0656

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