GENERAL INFO

Title: 000152398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -707.169042425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 0.2223 0.2322 1.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7262 -52.9249 -66.5484 -4.0865 -0.6437 -2.7865

JOB |

Energies

Energy Value Units
SCF Done: -707.169042859 Eh
Zero-point correction 0.129380 Eh
Thermal correction to Energy 0.138085 Eh
Thermal correction to Enthalpy 0.139029 Eh
Thermal correction to Gibbs Free Energy 0.095563 Eh
Sum of electronic and zero-point Energies -707.039663 Eh
Sum of electronic and thermal Energies -707.030958 Eh
Sum of electronic and thermal Enthalpies -707.030014 Eh
Sum of electronic and thermal Free Energies -707.073480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4101 -0.0306 -0.2831 1.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1307 -51.6107 -66.8997 3.1179 0.7147 -1.5590

Report data Creative Commons License
This HTML file Creative Commons License