GENERAL INFO

Title: 000253576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16S
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: -1016.43315769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6936 1.9098 0.6639 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2627 -108.2278 -104.6438 8.0589 -0.4434 -3.8300

JOB |

Energies

Energy Value Units
SCF Done: -1016.43313938 Eh
Zero-point correction 0.268650 Eh
Thermal correction to Energy 0.284163 Eh
Thermal correction to Enthalpy 0.285107 Eh
Thermal correction to Gibbs Free Energy 0.222005 Eh
Sum of electronic and zero-point Energies -1016.164490 Eh
Sum of electronic and thermal Energies -1016.148976 Eh
Sum of electronic and thermal Enthalpies -1016.148032 Eh
Sum of electronic and thermal Free Energies -1016.211135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 1.8719 0.7482 2.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3365 -107.4832 -104.9819 7.8736 -0.2380 -3.9518

Report data Creative Commons License
This HTML file Creative Commons License