GENERAL INFO

Title: 000143450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 N 1 O 1 Si 1 S 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: -818.803844428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2253 2.8479 0.0010 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9039 -39.9796 -37.8122 2.1105 0.0006 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -818.803842050 Eh
Zero-point correction 0.030407 Eh
Thermal correction to Energy 0.035806 Eh
Thermal correction to Enthalpy 0.036750 Eh
Thermal correction to Gibbs Free Energy 0.001093 Eh
Sum of electronic and zero-point Energies -818.773435 Eh
Sum of electronic and thermal Energies -818.768036 Eh
Sum of electronic and thermal Enthalpies -818.767092 Eh
Sum of electronic and thermal Free Energies -818.802749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2683 -2.7984 0.0000 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5320 -40.7414 -37.8123 3.2473 0.0001 0.0000

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