GENERAL INFO

Title: 000264192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10S
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: -936.739731332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 -1.1359 -0.9684 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5606 -85.2810 -101.4386 2.0685 -0.4926 -1.9227

JOB |

Energies

Energy Value Units
SCF Done: -936.739713448 Eh
Zero-point correction 0.189329 Eh
Thermal correction to Energy 0.200967 Eh
Thermal correction to Enthalpy 0.201911 Eh
Thermal correction to Gibbs Free Energy 0.151606 Eh
Sum of electronic and zero-point Energies -936.550384 Eh
Sum of electronic and thermal Energies -936.538747 Eh
Sum of electronic and thermal Enthalpies -936.537802 Eh
Sum of electronic and thermal Free Energies -936.588108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5047 -1.2193 0.8698 1.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5593 -85.0950 -100.7984 -1.8066 -0.9957 2.9978

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