GENERAL INFO

Title: 000037265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 5 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: -852.563716731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0559 3.0967 0.4964 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7816 -125.8150 -101.0561 13.8295 4.1320 -1.6347

JOB |

Energies

Energy Value Units
SCF Done: -852.563695117 Eh
Zero-point correction 0.294371 Eh
Thermal correction to Energy 0.313962 Eh
Thermal correction to Enthalpy 0.314906 Eh
Thermal correction to Gibbs Free Energy 0.242877 Eh
Sum of electronic and zero-point Energies -852.269324 Eh
Sum of electronic and thermal Energies -852.249733 Eh
Sum of electronic and thermal Enthalpies -852.248789 Eh
Sum of electronic and thermal Free Energies -852.320818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0063 3.1189 -0.4593 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5695 -126.1768 -101.1152 -13.9084 3.9475 1.4914

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