GENERAL INFO

Title: 000182945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -990.055098682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1819 -3.5275 0.1727 6.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3374 -84.5455 -96.2869 2.5769 -10.4997 1.4305

JOB |

Energies

Energy Value Units
SCF Done: -990.055091076 Eh
Zero-point correction 0.190528 Eh
Thermal correction to Energy 0.204168 Eh
Thermal correction to Enthalpy 0.205112 Eh
Thermal correction to Gibbs Free Energy 0.147598 Eh
Sum of electronic and zero-point Energies -989.864563 Eh
Sum of electronic and thermal Energies -989.850924 Eh
Sum of electronic and thermal Enthalpies -989.849979 Eh
Sum of electronic and thermal Free Energies -989.907493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2518 -2.0162 -2.7720 6.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2867 -93.6206 -86.5494 10.1243 -4.4314 5.0359

Report data Creative Commons License
This HTML file Creative Commons License