GENERAL INFO

Title: 000288508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O2S
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: -971.657567650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 -0.7591 0.0007 0.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1131 -84.7711 -83.9690 3.6524 -0.0060 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -971.657584864 Eh
Zero-point correction 0.158006 Eh
Thermal correction to Energy 0.169128 Eh
Thermal correction to Enthalpy 0.170073 Eh
Thermal correction to Gibbs Free Energy 0.119755 Eh
Sum of electronic and zero-point Energies -971.499579 Eh
Sum of electronic and thermal Energies -971.488456 Eh
Sum of electronic and thermal Enthalpies -971.487512 Eh
Sum of electronic and thermal Free Energies -971.537829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 -0.6745 0.0001 0.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5824 -83.8165 -83.9694 4.6639 -0.0019 -0.0056

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