GENERAL INFO

Title: 000084990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 2 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: -1048.96179734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6409 2.2635 -0.1686 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0818 -94.0764 -106.6275 2.4684 0.9616 -1.1854

JOB |

Energies

Energy Value Units
SCF Done: -1048.96179546 Eh
Zero-point correction 0.189997 Eh
Thermal correction to Energy 0.203684 Eh
Thermal correction to Enthalpy 0.204628 Eh
Thermal correction to Gibbs Free Energy 0.147417 Eh
Sum of electronic and zero-point Energies -1048.771798 Eh
Sum of electronic and thermal Energies -1048.758112 Eh
Sum of electronic and thermal Enthalpies -1048.757167 Eh
Sum of electronic and thermal Free Energies -1048.814379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 2.5001 0.0339 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5266 -92.6153 -106.7601 -1.0434 -0.0351 -0.1764

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