GENERAL INFO

Title: 000079701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 2 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: -704.883215151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -4.4758 0.0371 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6634 -59.1170 -55.6865 -0.0156 -0.0016 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -704.883215034 Eh
Zero-point correction 0.100720 Eh
Thermal correction to Energy 0.112222 Eh
Thermal correction to Enthalpy 0.113166 Eh
Thermal correction to Gibbs Free Energy 0.062043 Eh
Sum of electronic and zero-point Energies -704.782495 Eh
Sum of electronic and thermal Energies -704.770993 Eh
Sum of electronic and thermal Enthalpies -704.770049 Eh
Sum of electronic and thermal Free Energies -704.821172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 4.4759 0.0063 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6634 -61.1375 -55.6863 -0.0088 -0.0001 -0.0015

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