GENERAL INFO

Title: 000099368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 3 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: -1164.45895673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5377 1.5231 -1.4129 2.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2486 -105.6669 -114.1449 -1.1627 -0.4829 0.7896

JOB |

Energies

Energy Value Units
SCF Done: -1164.45900617 Eh
Zero-point correction 0.244480 Eh
Thermal correction to Energy 0.260822 Eh
Thermal correction to Enthalpy 0.261766 Eh
Thermal correction to Gibbs Free Energy 0.197518 Eh
Sum of electronic and zero-point Energies -1164.214526 Eh
Sum of electronic and thermal Energies -1164.198184 Eh
Sum of electronic and thermal Enthalpies -1164.197240 Eh
Sum of electronic and thermal Free Energies -1164.261488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 2.0617 0.5939 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6427 -106.4877 -112.1312 0.3270 -0.5872 -2.8701

Report data Creative Commons License
This HTML file Creative Commons License