GENERAL INFO

Title: 000184314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 S 2
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: -1334.67805926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2668 -1.5005 1.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2250 -102.1197 -105.4714 -0.0003 -0.0005 -0.2582

JOB |

Energies

Energy Value Units
SCF Done: -1334.67805114 Eh
Zero-point correction 0.190440 Eh
Thermal correction to Energy 0.202343 Eh
Thermal correction to Enthalpy 0.203287 Eh
Thermal correction to Gibbs Free Energy 0.151021 Eh
Sum of electronic and zero-point Energies -1334.487611 Eh
Sum of electronic and thermal Energies -1334.475708 Eh
Sum of electronic and thermal Enthalpies -1334.474764 Eh
Sum of electronic and thermal Free Energies -1334.527030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5014 1.4392 1.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2250 -102.1521 -104.7602 0.0002 0.0001 -0.4855

Report data Creative Commons License
This HTML file Creative Commons License