GENERAL INFO

Title: 000143861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 9 O 12
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: -1741.17851822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0240 9.5170 9.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1365 -191.4725 -173.0093 -0.0778 -0.0052 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -1741.17850284 Eh
Zero-point correction 0.232811 Eh
Thermal correction to Energy 0.262756 Eh
Thermal correction to Enthalpy 0.263701 Eh
Thermal correction to Gibbs Free Energy 0.169503 Eh
Sum of electronic and zero-point Energies -1740.945692 Eh
Sum of electronic and thermal Energies -1740.915746 Eh
Sum of electronic and thermal Enthalpies -1740.914802 Eh
Sum of electronic and thermal Free Energies -1741.009000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 -0.0087 -9.5167 9.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4842 -191.1275 -174.3614 0.0499 -0.0948 0.0622

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