GENERAL INFO

Title: 000269267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O6S
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: -1465.98423969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -1.3407 0.0025 1.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1200 -153.4424 -118.6217 0.1857 0.8168 0.0444

JOB |

Energies

Energy Value Units
SCF Done: -1465.98419484 Eh
Zero-point correction 0.266275 Eh
Thermal correction to Energy 0.289088 Eh
Thermal correction to Enthalpy 0.290032 Eh
Thermal correction to Gibbs Free Energy 0.210914 Eh
Sum of electronic and zero-point Energies -1465.717920 Eh
Sum of electronic and thermal Energies -1465.695107 Eh
Sum of electronic and thermal Enthalpies -1465.694163 Eh
Sum of electronic and thermal Free Energies -1465.773280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.0008 1.3411 1.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2111 -118.5314 -153.3155 1.2701 0.0008 0.0012

Report data Creative Commons License
This HTML file Creative Commons License