GENERAL INFO

Title: 000035110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5 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: -701.257089221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 -3.1305 0.0065 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7802 -85.6180 -91.3069 3.1780 0.0170 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -701.257089883 Eh
Zero-point correction 0.266967 Eh
Thermal correction to Energy 0.283965 Eh
Thermal correction to Enthalpy 0.284909 Eh
Thermal correction to Gibbs Free Energy 0.219059 Eh
Sum of electronic and zero-point Energies -700.990123 Eh
Sum of electronic and thermal Energies -700.973125 Eh
Sum of electronic and thermal Enthalpies -700.972181 Eh
Sum of electronic and thermal Free Energies -701.038031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 3.1303 -0.0081 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7903 -85.8712 -91.3069 -3.1267 -0.0209 -0.0041

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