GENERAL INFO

Title: 000141826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -706.196604278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7447 0.2313 -0.6778 1.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6332 -51.9597 -57.6023 4.1155 -1.8464 -1.9283

JOB |

Energies

Energy Value Units
SCF Done: -706.196631588 Eh
Zero-point correction 0.123748 Eh
Thermal correction to Energy 0.132716 Eh
Thermal correction to Enthalpy 0.133661 Eh
Thermal correction to Gibbs Free Energy 0.088808 Eh
Sum of electronic and zero-point Energies -706.072884 Eh
Sum of electronic and thermal Energies -706.063915 Eh
Sum of electronic and thermal Enthalpies -706.062971 Eh
Sum of electronic and thermal Free Energies -706.107824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -0.0494 0.6139 1.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2502 -54.0320 -58.4090 -0.7158 0.7938 0.3344

Report data Creative Commons License
This HTML file Creative Commons License