GENERAL INFO

Title: 000075492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49017
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: -906.771202360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4610 2.5601 -0.0154 3.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9480 -104.8212 -109.3274 1.0551 -0.1688 -0.1633

JOB |

Energies

Energy Value Units
SCF Done: -906.771198162 Eh
Zero-point correction 0.289666 Eh
Thermal correction to Energy 0.308206 Eh
Thermal correction to Enthalpy 0.309151 Eh
Thermal correction to Gibbs Free Energy 0.241186 Eh
Sum of electronic and zero-point Energies -906.481532 Eh
Sum of electronic and thermal Energies -906.462992 Eh
Sum of electronic and thermal Enthalpies -906.462048 Eh
Sum of electronic and thermal Free Energies -906.530012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4279 2.5916 0.0152 3.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1615 -105.1258 -109.3275 -0.8261 -0.1647 0.1570

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