GENERAL INFO

Title: 000021312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -685.210946636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 -4.3557 -0.0296 4.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9430 -86.3266 -90.5002 1.6872 -0.0098 -0.0404

JOB |

Energies

Energy Value Units
SCF Done: -685.210980219 Eh
Zero-point correction 0.277429 Eh
Thermal correction to Energy 0.294723 Eh
Thermal correction to Enthalpy 0.295667 Eh
Thermal correction to Gibbs Free Energy 0.229207 Eh
Sum of electronic and zero-point Energies -684.933552 Eh
Sum of electronic and thermal Energies -684.916257 Eh
Sum of electronic and thermal Enthalpies -684.915313 Eh
Sum of electronic and thermal Free Energies -684.981773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4339 4.3376 -0.0097 4.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6808 -87.4643 -90.4997 1.8047 0.0386 0.0537

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