GENERAL INFO

Title: 000042831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -798.585281410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1506 1.5478 3.8223 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5760 -91.4930 -103.3222 -1.6079 13.8634 4.2546

JOB |

Energies

Energy Value Units
SCF Done: -798.585282112 Eh
Zero-point correction 0.301665 Eh
Thermal correction to Energy 0.321659 Eh
Thermal correction to Enthalpy 0.322604 Eh
Thermal correction to Gibbs Free Energy 0.249749 Eh
Sum of electronic and zero-point Energies -798.283617 Eh
Sum of electronic and thermal Energies -798.263623 Eh
Sum of electronic and thermal Enthalpies -798.262678 Eh
Sum of electronic and thermal Free Energies -798.335533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3064 -1.1502 3.8718 4.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5593 -92.2060 -104.1906 -2.7057 -13.2121 -4.9500

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