GENERAL INFO

Title: 000087311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -992.497610064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -0.5900 2.6133 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1849 -107.5045 -89.1782 -3.9535 5.6107 -1.9095

JOB |

Energies

Energy Value Units
SCF Done: -992.497567299 Eh
Zero-point correction 0.237405 Eh
Thermal correction to Energy 0.250606 Eh
Thermal correction to Enthalpy 0.251551 Eh
Thermal correction to Gibbs Free Energy 0.196142 Eh
Sum of electronic and zero-point Energies -992.260162 Eh
Sum of electronic and thermal Energies -992.246961 Eh
Sum of electronic and thermal Enthalpies -992.246017 Eh
Sum of electronic and thermal Free Energies -992.301425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 0.7834 -2.5671 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7787 -104.4745 -92.2984 -1.2078 5.8737 -7.4366

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