GENERAL INFO

Title: 000232961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O4S
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: -1199.26863460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3732 2.5358 1.7803 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0094 -113.8744 -112.7241 3.3243 -6.9281 1.6121

JOB |

Energies

Energy Value Units
SCF Done: -1199.26863705 Eh
Zero-point correction 0.198691 Eh
Thermal correction to Energy 0.215509 Eh
Thermal correction to Enthalpy 0.216453 Eh
Thermal correction to Gibbs Free Energy 0.151594 Eh
Sum of electronic and zero-point Energies -1199.069946 Eh
Sum of electronic and thermal Energies -1199.053128 Eh
Sum of electronic and thermal Enthalpies -1199.052184 Eh
Sum of electronic and thermal Free Energies -1199.117043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2117 -2.8049 1.4663 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7682 -112.3410 -113.2201 4.5264 7.1078 -1.2534

Report data Creative Commons License
This HTML file Creative Commons License