GENERAL INFO

Title: 000255528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O6
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: -1137.02902664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1790 -131.8256 -133.5673 -13.7863 -29.1414 -6.5681

JOB |

Energies

Energy Value Units
SCF Done: -1137.02903088 Eh
Zero-point correction 0.305916 Eh
Thermal correction to Energy 0.330830 Eh
Thermal correction to Enthalpy 0.331774 Eh
Thermal correction to Gibbs Free Energy 0.243318 Eh
Sum of electronic and zero-point Energies -1136.723114 Eh
Sum of electronic and thermal Energies -1136.698201 Eh
Sum of electronic and thermal Enthalpies -1136.697257 Eh
Sum of electronic and thermal Free Energies -1136.785713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6786 -127.7765 -138.1150 15.9390 27.7778 -3.9171

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