GENERAL INFO

Title: 000146679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 3 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: -972.915331939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 1.3798 -1.5562 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2709 -71.2215 -85.9026 0.1484 -3.5862 1.3075

JOB |

Energies

Energy Value Units
SCF Done: -972.915365992 Eh
Zero-point correction 0.192752 Eh
Thermal correction to Energy 0.206620 Eh
Thermal correction to Enthalpy 0.207565 Eh
Thermal correction to Gibbs Free Energy 0.151080 Eh
Sum of electronic and zero-point Energies -972.722614 Eh
Sum of electronic and thermal Energies -972.708746 Eh
Sum of electronic and thermal Enthalpies -972.707801 Eh
Sum of electronic and thermal Free Energies -972.764286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3074 -0.4022 -1.2437 4.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9291 -73.0026 -84.1300 -3.8303 -1.1935 4.0473

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