GENERAL INFO

Title: 000138011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -899.865550262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2610 -1.8167 0.4069 2.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2550 -88.4600 -89.3039 1.1008 -4.1370 0.5567

JOB |

Energies

Energy Value Units
SCF Done: -899.865537640 Eh
Zero-point correction 0.205537 Eh
Thermal correction to Energy 0.216697 Eh
Thermal correction to Enthalpy 0.217641 Eh
Thermal correction to Gibbs Free Energy 0.167167 Eh
Sum of electronic and zero-point Energies -899.660000 Eh
Sum of electronic and thermal Energies -899.648841 Eh
Sum of electronic and thermal Enthalpies -899.647897 Eh
Sum of electronic and thermal Free Energies -899.698371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 1.7923 0.0015 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9433 -88.5239 -89.2070 -1.2537 3.5369 0.7914

Report data Creative Commons License
This HTML file Creative Commons License