GENERAL INFO

Title: 000016244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1 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: -954.174768192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 -3.6146 -0.0637 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9246 -99.5913 -86.9152 8.2249 1.4849 -1.6582

JOB |

Energies

Energy Value Units
SCF Done: -954.174777321 Eh
Zero-point correction 0.218597 Eh
Thermal correction to Energy 0.230947 Eh
Thermal correction to Enthalpy 0.231891 Eh
Thermal correction to Gibbs Free Energy 0.178773 Eh
Sum of electronic and zero-point Energies -953.956180 Eh
Sum of electronic and thermal Energies -953.943831 Eh
Sum of electronic and thermal Enthalpies -953.942887 Eh
Sum of electronic and thermal Free Energies -953.996004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2046 -3.5266 0.8403 3.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3391 -96.1488 -88.6587 -8.5174 3.4559 4.3884

Report data Creative Commons License
This HTML file Creative Commons License