GENERAL INFO

Title: 000209543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 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: -514.559012272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 -0.1941 4.4534 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6075 -66.4028 -62.7404 -4.1905 -9.1638 3.2999

JOB |

Energies

Energy Value Units
SCF Done: -514.558965932 Eh
Zero-point correction 0.224806 Eh
Thermal correction to Energy 0.237084 Eh
Thermal correction to Enthalpy 0.238028 Eh
Thermal correction to Gibbs Free Energy 0.184924 Eh
Sum of electronic and zero-point Energies -514.334160 Eh
Sum of electronic and thermal Energies -514.321882 Eh
Sum of electronic and thermal Enthalpies -514.320938 Eh
Sum of electronic and thermal Free Energies -514.374042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 2.4766 -3.7534 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0957 -62.4388 -67.7009 9.2643 -5.4881 -2.4269

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