GENERAL INFO

Title: 000141490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 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: -1351.90817795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0312 -2.9429 -1.7467 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7836 -132.4994 -134.6157 6.5172 -0.4962 7.8215

JOB |

Energies

Energy Value Units
SCF Done: -1351.90822330 Eh
Zero-point correction 0.160530 Eh
Thermal correction to Energy 0.181607 Eh
Thermal correction to Enthalpy 0.182551 Eh
Thermal correction to Gibbs Free Energy 0.106085 Eh
Sum of electronic and zero-point Energies -1351.747693 Eh
Sum of electronic and thermal Energies -1351.726617 Eh
Sum of electronic and thermal Enthalpies -1351.725672 Eh
Sum of electronic and thermal Free Energies -1351.802138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 -1.4852 -2.3430 3.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4923 -128.0935 -131.3099 2.5112 -4.0000 6.6873

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