GENERAL INFO

Title: 000067495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -898.683196548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4434 -0.5569 1.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1168 -80.1402 -93.7024 -0.0001 0.0000 1.6139

JOB |

Energies

Energy Value Units
SCF Done: -898.683202298 Eh
Zero-point correction 0.186257 Eh
Thermal correction to Energy 0.196871 Eh
Thermal correction to Enthalpy 0.197816 Eh
Thermal correction to Gibbs Free Energy 0.149714 Eh
Sum of electronic and zero-point Energies -898.496946 Eh
Sum of electronic and thermal Energies -898.486331 Eh
Sum of electronic and thermal Enthalpies -898.485387 Eh
Sum of electronic and thermal Free Energies -898.533488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4991 -0.3827 1.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1171 -80.3240 -93.0726 -0.0001 0.0000 2.9861

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