GENERAL INFO

Title: 000224100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10S
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: -898.685835955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.4838 -0.0148 1.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1041 -86.6585 -90.9434 0.0043 0.0032 -3.3931

JOB |

Energies

Energy Value Units
SCF Done: -898.685844377 Eh
Zero-point correction 0.183454 Eh
Thermal correction to Energy 0.194485 Eh
Thermal correction to Enthalpy 0.195429 Eh
Thermal correction to Gibbs Free Energy 0.146310 Eh
Sum of electronic and zero-point Energies -898.502390 Eh
Sum of electronic and thermal Energies -898.491359 Eh
Sum of electronic and thermal Enthalpies -898.490415 Eh
Sum of electronic and thermal Free Energies -898.539534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4792 0.1177 1.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1047 -86.3200 -90.4667 0.0000 0.0001 -3.6117

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