GENERAL INFO

Title: 000219614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14S
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: -672.700937257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 1.6926 -0.4162 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3804 -60.4536 -58.1263 -0.4099 -0.1421 1.4373

JOB |

Energies

Energy Value Units
SCF Done: -672.700926841 Eh
Zero-point correction 0.191344 Eh
Thermal correction to Energy 0.202666 Eh
Thermal correction to Enthalpy 0.203611 Eh
Thermal correction to Gibbs Free Energy 0.152327 Eh
Sum of electronic and zero-point Energies -672.509583 Eh
Sum of electronic and thermal Energies -672.498260 Eh
Sum of electronic and thermal Enthalpies -672.497316 Eh
Sum of electronic and thermal Free Energies -672.548600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6828 1.7397 0.0643 1.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4115 -60.7387 -57.6565 0.4094 -0.2114 -0.7907

Report data Creative Commons License
This HTML file Creative Commons License