GENERAL INFO

Title: 000278197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O6
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: -1207.17236235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4324 -4.3950 -5.6104 7.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1291 -132.6511 -130.5443 12.5578 -6.7122 6.8809

JOB |

Energies

Energy Value Units
SCF Done: -1207.17239076 Eh
Zero-point correction 0.295707 Eh
Thermal correction to Energy 0.318522 Eh
Thermal correction to Enthalpy 0.319466 Eh
Thermal correction to Gibbs Free Energy 0.242497 Eh
Sum of electronic and zero-point Energies -1206.876684 Eh
Sum of electronic and thermal Energies -1206.853869 Eh
Sum of electronic and thermal Enthalpies -1206.852925 Eh
Sum of electronic and thermal Free Energies -1206.929894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7507 -5.7143 -3.9817 7.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3091 -130.3684 -134.8309 11.0625 -9.4320 6.0596

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