GENERAL INFO

Title: 000124557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -991.243914160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4709 -1.8821 0.8097 2.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7790 -81.5800 -94.5304 5.8495 13.3085 -1.0356

JOB |

Energies

Energy Value Units
SCF Done: -991.243939748 Eh
Zero-point correction 0.213388 Eh
Thermal correction to Energy 0.227634 Eh
Thermal correction to Enthalpy 0.228578 Eh
Thermal correction to Gibbs Free Energy 0.171544 Eh
Sum of electronic and zero-point Energies -991.030552 Eh
Sum of electronic and thermal Energies -991.016306 Eh
Sum of electronic and thermal Enthalpies -991.015362 Eh
Sum of electronic and thermal Free Energies -991.072396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 1.7171 -1.1496 2.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9134 -81.3431 -92.9129 -9.3560 -12.0078 -2.8773

Report data Creative Commons License
This HTML file Creative Commons License