GENERAL INFO

Title: 000052612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 2 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: -955.450377179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 5.9180 0.1281 5.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3806 -91.4415 -92.7169 11.3308 5.3109 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -955.450425046 Eh
Zero-point correction 0.253547 Eh
Thermal correction to Energy 0.266945 Eh
Thermal correction to Enthalpy 0.267889 Eh
Thermal correction to Gibbs Free Energy 0.213673 Eh
Sum of electronic and zero-point Energies -955.196878 Eh
Sum of electronic and thermal Energies -955.183480 Eh
Sum of electronic and thermal Enthalpies -955.182536 Eh
Sum of electronic and thermal Free Energies -955.236752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2066 5.9140 -0.1483 5.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4332 -89.8961 -92.4828 -11.0169 5.6054 -0.5747

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