GENERAL INFO

Title: 000264117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O2S
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: -744.529952070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 2.2083 -1.1014 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6215 -55.5654 -58.3474 4.5646 6.8199 1.6350

JOB |

Energies

Energy Value Units
SCF Done: -744.529891771 Eh
Zero-point correction 0.141937 Eh
Thermal correction to Energy 0.152085 Eh
Thermal correction to Enthalpy 0.153029 Eh
Thermal correction to Gibbs Free Energy 0.106608 Eh
Sum of electronic and zero-point Energies -744.387955 Eh
Sum of electronic and thermal Energies -744.377807 Eh
Sum of electronic and thermal Enthalpies -744.376863 Eh
Sum of electronic and thermal Free Energies -744.423284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6001 1.9628 -1.4172 2.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6925 -51.0682 -59.4263 2.7066 5.4368 3.3041

Report data Creative Commons License
This HTML file Creative Commons License