GENERAL INFO

Title: 000091795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4 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: -836.713067245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4838 3.4345 4.6703 5.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1757 -101.6570 -109.6982 4.0906 -8.1305 -2.6022

JOB |

Energies

Energy Value Units
SCF Done: -836.713053647 Eh
Zero-point correction 0.308160 Eh
Thermal correction to Energy 0.328996 Eh
Thermal correction to Enthalpy 0.329940 Eh
Thermal correction to Gibbs Free Energy 0.255204 Eh
Sum of electronic and zero-point Energies -836.404893 Eh
Sum of electronic and thermal Energies -836.384057 Eh
Sum of electronic and thermal Enthalpies -836.383113 Eh
Sum of electronic and thermal Free Energies -836.457850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4180 -3.5035 -4.6396 5.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4993 -101.6332 -109.9997 -4.9425 8.3947 -3.1670

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