GENERAL INFO

Title: 000227050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10OS
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: -669.362695657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 -1.8428 0.8217 2.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7938 -55.4050 -49.1171 2.3435 3.6542 -2.2333

JOB |

Energies

Energy Value Units
SCF Done: -669.362685475 Eh
Zero-point correction 0.140796 Eh
Thermal correction to Energy 0.148907 Eh
Thermal correction to Enthalpy 0.149851 Eh
Thermal correction to Gibbs Free Energy 0.107480 Eh
Sum of electronic and zero-point Energies -669.221890 Eh
Sum of electronic and thermal Energies -669.213779 Eh
Sum of electronic and thermal Enthalpies -669.212834 Eh
Sum of electronic and thermal Free Energies -669.255205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 -1.8907 0.7104 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8432 -55.2610 -49.2309 2.8986 3.5653 -2.5485

Report data Creative Commons License
This HTML file Creative Commons License