GENERAL INFO

Title: 000268617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10OS
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: -859.643370197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5082 2.2502 -0.0517 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4974 -73.8824 -82.7743 0.8085 -0.9401 -0.1770

JOB |

Energies

Energy Value Units
SCF Done: -859.643376263 Eh
Zero-point correction 0.171292 Eh
Thermal correction to Energy 0.182086 Eh
Thermal correction to Enthalpy 0.183030 Eh
Thermal correction to Gibbs Free Energy 0.134438 Eh
Sum of electronic and zero-point Energies -859.472084 Eh
Sum of electronic and thermal Energies -859.461291 Eh
Sum of electronic and thermal Enthalpies -859.460346 Eh
Sum of electronic and thermal Free Energies -859.508938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6295 2.1645 -0.0025 2.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0296 -73.2295 -82.8157 0.7006 -0.0123 0.0047

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