GENERAL INFO

Title: 000099788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1 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: -822.778659336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 1.3252 -3.2796 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2419 -66.8343 -78.7123 -2.1526 6.5642 4.3867

JOB |

Energies

Energy Value Units
SCF Done: -822.778655582 Eh
Zero-point correction 0.186249 Eh
Thermal correction to Energy 0.198099 Eh
Thermal correction to Enthalpy 0.199044 Eh
Thermal correction to Gibbs Free Energy 0.146423 Eh
Sum of electronic and zero-point Energies -822.592407 Eh
Sum of electronic and thermal Energies -822.580556 Eh
Sum of electronic and thermal Enthalpies -822.579612 Eh
Sum of electronic and thermal Free Energies -822.632232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8427 2.3242 2.6652 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8329 -70.3371 -74.6978 3.5284 4.7932 -6.8418

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