GENERAL INFO

Title: 000056788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -757.917464069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7148 -0.7092 -1.9716 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9531 -92.9730 -92.9760 2.6367 2.7078 -8.5550

JOB |

Energies

Energy Value Units
SCF Done: -757.917436341 Eh
Zero-point correction 0.239374 Eh
Thermal correction to Energy 0.255097 Eh
Thermal correction to Enthalpy 0.256041 Eh
Thermal correction to Gibbs Free Energy 0.191787 Eh
Sum of electronic and zero-point Energies -757.678062 Eh
Sum of electronic and thermal Energies -757.662340 Eh
Sum of electronic and thermal Enthalpies -757.661396 Eh
Sum of electronic and thermal Free Energies -757.725649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6793 -2.0163 -0.6676 2.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3486 -102.5973 -84.3399 3.2592 -0.7695 1.0450

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