GENERAL INFO

Title: 000287097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6O6
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: -1205.97864350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9640 -5.7999 1.2265 16.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1868 -127.6074 -135.1521 1.3291 -9.3485 5.1439

JOB |

Energies

Energy Value Units
SCF Done: -1205.97868725 Eh
Zero-point correction 0.274592 Eh
Thermal correction to Energy 0.295157 Eh
Thermal correction to Enthalpy 0.296102 Eh
Thermal correction to Gibbs Free Energy 0.225290 Eh
Sum of electronic and zero-point Energies -1205.704095 Eh
Sum of electronic and thermal Energies -1205.683530 Eh
Sum of electronic and thermal Enthalpies -1205.682586 Eh
Sum of electronic and thermal Free Energies -1205.753397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5127 6.4153 2.6996 16.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7260 -123.9703 -136.0100 0.0441 5.8493 -1.2006

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