GENERAL INFO

Title: 000019241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12991
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: -992.294314095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1283 5.9284 2.5353 6.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6139 -102.6683 -91.5011 2.0908 1.0207 -5.2668

JOB |

Energies

Energy Value Units
SCF Done: -992.294307248 Eh
Zero-point correction 0.232750 Eh
Thermal correction to Energy 0.248394 Eh
Thermal correction to Enthalpy 0.249338 Eh
Thermal correction to Gibbs Free Energy 0.187697 Eh
Sum of electronic and zero-point Energies -992.061558 Eh
Sum of electronic and thermal Energies -992.045913 Eh
Sum of electronic and thermal Enthalpies -992.044969 Eh
Sum of electronic and thermal Free Energies -992.106611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0580 -5.8972 -2.6632 6.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0305 -101.4791 -91.5763 -3.4117 -1.6248 -5.1111

Report data Creative Commons License
This HTML file Creative Commons License