GENERAL INFO

Title: 000083617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -708.396342651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2454 0.3727 0.0408 1.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3153 -52.6460 -66.3453 -1.8466 0.0345 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -708.396339128 Eh
Zero-point correction 0.151125 Eh
Thermal correction to Energy 0.160151 Eh
Thermal correction to Enthalpy 0.161095 Eh
Thermal correction to Gibbs Free Energy 0.117234 Eh
Sum of electronic and zero-point Energies -708.245214 Eh
Sum of electronic and thermal Energies -708.236188 Eh
Sum of electronic and thermal Enthalpies -708.235244 Eh
Sum of electronic and thermal Free Energies -708.279105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 -0.4809 0.0546 1.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1133 -53.0518 -66.3496 -2.3623 -0.1565 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License