GENERAL INFO

Title: 000079824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -819.430398880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5764 2.2611 -0.0002 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7641 -66.4341 -67.8576 1.0687 -0.0034 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -819.430395246 Eh
Zero-point correction 0.134440 Eh
Thermal correction to Energy 0.144573 Eh
Thermal correction to Enthalpy 0.145517 Eh
Thermal correction to Gibbs Free Energy 0.097506 Eh
Sum of electronic and zero-point Energies -819.295956 Eh
Sum of electronic and thermal Energies -819.285822 Eh
Sum of electronic and thermal Enthalpies -819.284878 Eh
Sum of electronic and thermal Free Energies -819.332890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 -2.2460 -0.0004 2.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4480 -66.5493 -67.8577 1.2473 -0.0014 0.0019

Report data Creative Commons License
This HTML file Creative Commons License