GENERAL INFO

Title: 000294829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2S
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: -821.846400202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9679 -1.2999 -0.7389 1.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7093 -64.3100 -69.4875 1.6704 6.9329 -3.2308

JOB |

Energies

Energy Value Units
SCF Done: -821.846434565 Eh
Zero-point correction 0.180700 Eh
Thermal correction to Energy 0.190821 Eh
Thermal correction to Enthalpy 0.191765 Eh
Thermal correction to Gibbs Free Energy 0.144394 Eh
Sum of electronic and zero-point Energies -821.665734 Eh
Sum of electronic and thermal Energies -821.655614 Eh
Sum of electronic and thermal Enthalpies -821.654670 Eh
Sum of electronic and thermal Free Energies -821.702041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 1.2951 -0.6089 1.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3245 -64.9720 -69.4840 3.0125 -6.8293 4.0998

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