GENERAL INFO

Title: 000139572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 1 O 1 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: -458.997899557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2437 -0.2099 -0.0034 3.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9673 -30.9598 -30.9643 -0.0013 -0.0083 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -458.997897463 Eh
Zero-point correction 0.036925 Eh
Thermal correction to Energy 0.042102 Eh
Thermal correction to Enthalpy 0.043046 Eh
Thermal correction to Gibbs Free Energy 0.009010 Eh
Sum of electronic and zero-point Energies -458.960973 Eh
Sum of electronic and thermal Energies -458.955796 Eh
Sum of electronic and thermal Enthalpies -458.954852 Eh
Sum of electronic and thermal Free Energies -458.988888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2505 -0.0053 0.0031 3.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6523 -30.9638 -30.9643 0.0094 -0.0100 0.0001

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