GENERAL INFO

Title: 000092368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -906.792449105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -0.0816 -2.5705 2.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8087 -91.9225 -111.3338 0.0539 -0.0152 -0.3458

JOB |

Energies

Energy Value Units
SCF Done: -906.792425008 Eh
Zero-point correction 0.290554 Eh
Thermal correction to Energy 0.311410 Eh
Thermal correction to Enthalpy 0.312354 Eh
Thermal correction to Gibbs Free Energy 0.239556 Eh
Sum of electronic and zero-point Energies -906.501871 Eh
Sum of electronic and thermal Energies -906.481015 Eh
Sum of electronic and thermal Enthalpies -906.480071 Eh
Sum of electronic and thermal Free Energies -906.552869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 -0.0160 -2.5714 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9370 -91.7874 -111.1153 0.0026 -0.0145 0.1086

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