GENERAL INFO

Title: 000076951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 N 4 O 4 Si 1
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: -960.997387016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0014 -0.0006 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1079 -88.1002 -88.0950 0.0003 0.0097 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -960.997406865 Eh
Zero-point correction 0.054437 Eh
Thermal correction to Energy 0.068033 Eh
Thermal correction to Enthalpy 0.068977 Eh
Thermal correction to Gibbs Free Energy 0.010467 Eh
Sum of electronic and zero-point Energies -960.942970 Eh
Sum of electronic and thermal Energies -960.929374 Eh
Sum of electronic and thermal Enthalpies -960.928430 Eh
Sum of electronic and thermal Free Energies -960.986940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0016 0.0007 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1106 -88.0990 -88.0922 -0.0003 -0.0069 -0.0039

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