GENERAL INFO

Title: 000061845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44683
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: -669.356076058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9630 2.0160 1.8956 3.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8458 -47.2062 -50.6197 -6.3538 1.9035 -0.6432

JOB |

Energies

Energy Value Units
SCF Done: -669.356097389 Eh
Zero-point correction 0.139192 Eh
Thermal correction to Energy 0.148703 Eh
Thermal correction to Enthalpy 0.149647 Eh
Thermal correction to Gibbs Free Energy 0.103874 Eh
Sum of electronic and zero-point Energies -669.216905 Eh
Sum of electronic and thermal Energies -669.207394 Eh
Sum of electronic and thermal Enthalpies -669.206450 Eh
Sum of electronic and thermal Free Energies -669.252224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6663 2.0664 2.1131 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7573 -47.1367 -50.1851 -6.6502 0.2792 -1.4042

Report data Creative Commons License
This HTML file Creative Commons License