GENERAL INFO

Title: 000257289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O4
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: -909.512308583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 -3.5746 1.4214 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0372 -108.5626 -113.5086 6.6317 -5.4396 0.8162

JOB |

Energies

Energy Value Units
SCF Done: -909.512303441 Eh
Zero-point correction 0.271092 Eh
Thermal correction to Energy 0.290194 Eh
Thermal correction to Enthalpy 0.291138 Eh
Thermal correction to Gibbs Free Energy 0.221737 Eh
Sum of electronic and zero-point Energies -909.241211 Eh
Sum of electronic and thermal Energies -909.222109 Eh
Sum of electronic and thermal Enthalpies -909.221165 Eh
Sum of electronic and thermal Free Energies -909.290567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 -3.5468 1.4978 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0517 -108.5252 -113.8829 6.1146 -5.5488 0.8610

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