GENERAL INFO

Title: 000105572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -823.022360708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6273 -3.2446 0.0063 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0767 -73.8148 -68.4888 11.7861 -0.0012 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -823.022361119 Eh
Zero-point correction 0.199653 Eh
Thermal correction to Energy 0.213226 Eh
Thermal correction to Enthalpy 0.214170 Eh
Thermal correction to Gibbs Free Energy 0.156716 Eh
Sum of electronic and zero-point Energies -822.822708 Eh
Sum of electronic and thermal Energies -822.809135 Eh
Sum of electronic and thermal Enthalpies -822.808191 Eh
Sum of electronic and thermal Free Energies -822.865646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 -3.2423 0.0005 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0409 -73.8515 -68.4888 10.7612 0.0016 0.0052

Report data Creative Commons License
This HTML file Creative Commons License