GENERAL INFO

Title: 000061656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -669.364211505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 -4.6219 0.0205 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6714 -54.5784 -50.6935 -0.9766 -0.0150 0.0286

JOB |

Energies

Energy Value Units
SCF Done: -669.364206590 Eh
Zero-point correction 0.138659 Eh
Thermal correction to Energy 0.147653 Eh
Thermal correction to Enthalpy 0.148597 Eh
Thermal correction to Gibbs Free Energy 0.103714 Eh
Sum of electronic and zero-point Energies -669.225548 Eh
Sum of electronic and thermal Energies -669.216553 Eh
Sum of electronic and thermal Enthalpies -669.215609 Eh
Sum of electronic and thermal Free Energies -669.260492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -4.6243 0.0014 4.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7462 -54.1905 -50.6933 -0.1118 -0.0251 0.0015

Report data Creative Commons License
This HTML file Creative Commons License