GENERAL INFO

Title: 000291320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12S
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: -1014.04214865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3735 1.7640 0.1671 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4127 -98.3993 -106.0373 -9.5633 1.2826 0.1781

JOB |

Energies

Energy Value Units
SCF Done: -1014.04209439 Eh
Zero-point correction 0.225023 Eh
Thermal correction to Energy 0.238644 Eh
Thermal correction to Enthalpy 0.239588 Eh
Thermal correction to Gibbs Free Energy 0.181846 Eh
Sum of electronic and zero-point Energies -1013.817071 Eh
Sum of electronic and thermal Energies -1013.803450 Eh
Sum of electronic and thermal Enthalpies -1013.802506 Eh
Sum of electronic and thermal Free Energies -1013.860248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4354 -1.7539 0.1148 1.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9048 -98.5427 -106.0310 -9.1597 -1.7121 0.1869

Report data Creative Commons License
This HTML file Creative Commons License