GENERAL INFO

Title: 000078114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53383
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: -906.817170809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2987 0.5258 -1.5347 3.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2271 -106.9790 -109.2413 5.8574 -14.3079 -13.6950

JOB |

Energies

Energy Value Units
SCF Done: -906.817172757 Eh
Zero-point correction 0.293662 Eh
Thermal correction to Energy 0.313394 Eh
Thermal correction to Enthalpy 0.314338 Eh
Thermal correction to Gibbs Free Energy 0.242091 Eh
Sum of electronic and zero-point Energies -906.523511 Eh
Sum of electronic and thermal Energies -906.503779 Eh
Sum of electronic and thermal Enthalpies -906.502835 Eh
Sum of electronic and thermal Free Energies -906.575082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1963 1.0076 -1.5101 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8561 -103.9116 -110.5955 6.8642 -12.2735 -15.1193

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