GENERAL INFO

Title: 000242800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10OS
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: -707.412019315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 -0.8365 -0.8330 1.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3763 -58.5533 -57.7196 3.1968 -2.5944 -2.4303

JOB |

Energies

Energy Value Units
SCF Done: -707.412035106 Eh
Zero-point correction 0.144450 Eh
Thermal correction to Energy 0.154084 Eh
Thermal correction to Enthalpy 0.155028 Eh
Thermal correction to Gibbs Free Energy 0.108130 Eh
Sum of electronic and zero-point Energies -707.267585 Eh
Sum of electronic and thermal Energies -707.257951 Eh
Sum of electronic and thermal Enthalpies -707.257007 Eh
Sum of electronic and thermal Free Energies -707.303905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 -1.0290 0.4923 1.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1763 -59.4359 -57.5650 -2.3680 -2.9294 2.3356

Report data Creative Commons License
This HTML file Creative Commons License