GENERAL INFO

Title: 000156440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 1
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: -682.699889220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6326 5.0517 2.6195 6.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0830 -100.4836 -91.2890 10.0541 5.9814 -3.8445

JOB |

Energies

Energy Value Units
SCF Done: -682.699846640 Eh
Zero-point correction 0.233689 Eh
Thermal correction to Energy 0.247103 Eh
Thermal correction to Enthalpy 0.248047 Eh
Thermal correction to Gibbs Free Energy 0.192539 Eh
Sum of electronic and zero-point Energies -682.466158 Eh
Sum of electronic and thermal Energies -682.452744 Eh
Sum of electronic and thermal Enthalpies -682.451800 Eh
Sum of electronic and thermal Free Energies -682.507307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9471 -5.5241 -0.3347 6.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4327 -98.7706 -90.4526 13.6427 1.3550 -2.6161

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