GENERAL INFO

Title: 000097117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1 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: -973.821981952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 -0.5485 0.6511 1.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9537 -97.8024 -89.2971 2.1438 -0.8638 -1.5477

JOB |

Energies

Energy Value Units
SCF Done: -973.821966558 Eh
Zero-point correction 0.188243 Eh
Thermal correction to Energy 0.201167 Eh
Thermal correction to Enthalpy 0.202111 Eh
Thermal correction to Gibbs Free Energy 0.145878 Eh
Sum of electronic and zero-point Energies -973.633724 Eh
Sum of electronic and thermal Energies -973.620799 Eh
Sum of electronic and thermal Enthalpies -973.619855 Eh
Sum of electronic and thermal Free Energies -973.676088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4894 -0.8042 -0.1272 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7867 -90.5451 -96.7301 1.2701 1.3724 -3.3754

Report data Creative Commons License
This HTML file Creative Commons License