GENERAL INFO

Title: 000142180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -663.581057340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0024 -0.0001 0.0000 5.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5494 -42.6232 -42.1455 -0.0001 0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -663.581057344 Eh
Zero-point correction 0.045481 Eh
Thermal correction to Energy 0.050373 Eh
Thermal correction to Enthalpy 0.051317 Eh
Thermal correction to Gibbs Free Energy 0.016644 Eh
Sum of electronic and zero-point Energies -663.535576 Eh
Sum of electronic and thermal Energies -663.530684 Eh
Sum of electronic and thermal Enthalpies -663.529740 Eh
Sum of electronic and thermal Free Energies -663.564413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0024 0.0000 0.0000 5.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7205 -42.6232 -42.1455 0.0000 -0.0008 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License