GENERAL INFO

Title: 000018982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 N 6 O 6
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: -1006.94942590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0006 -0.0005 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1420 -119.1422 -95.2425 0.0019 -0.0011 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1006.94939161 Eh
Zero-point correction 0.079876 Eh
Thermal correction to Energy 0.093240 Eh
Thermal correction to Enthalpy 0.094184 Eh
Thermal correction to Gibbs Free Energy 0.040129 Eh
Sum of electronic and zero-point Energies -1006.869516 Eh
Sum of electronic and thermal Energies -1006.856152 Eh
Sum of electronic and thermal Enthalpies -1006.855208 Eh
Sum of electronic and thermal Free Energies -1006.909263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 -0.0005 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1441 -119.1415 -95.2421 -0.0001 0.0000 -0.0012

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