GENERAL INFO

Title: 000248398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O
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: -682.780492803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7949 -0.1505 -0.1742 1.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1612 -76.7881 -95.1514 9.3202 2.0729 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -682.780520141 Eh
Zero-point correction 0.233721 Eh
Thermal correction to Energy 0.249169 Eh
Thermal correction to Enthalpy 0.250113 Eh
Thermal correction to Gibbs Free Energy 0.190336 Eh
Sum of electronic and zero-point Energies -682.546799 Eh
Sum of electronic and thermal Energies -682.531351 Eh
Sum of electronic and thermal Enthalpies -682.530407 Eh
Sum of electronic and thermal Free Energies -682.590185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8027 0.0803 0.1350 1.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7358 -78.6445 -95.1674 -4.9122 0.9528 0.7491

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