GENERAL INFO

Title: 000099753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1090.67693638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3566 4.3297 1.5048 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8885 -113.1372 -107.3343 -5.2037 -1.5529 -6.0013

JOB |

Energies

Energy Value Units
SCF Done: -1090.67696325 Eh
Zero-point correction 0.274551 Eh
Thermal correction to Energy 0.293539 Eh
Thermal correction to Enthalpy 0.294483 Eh
Thermal correction to Gibbs Free Energy 0.223984 Eh
Sum of electronic and zero-point Energies -1090.402412 Eh
Sum of electronic and thermal Energies -1090.383424 Eh
Sum of electronic and thermal Enthalpies -1090.382480 Eh
Sum of electronic and thermal Free Energies -1090.452980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5914 4.1546 -1.6083 5.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5033 -112.2409 -107.6713 4.4464 -1.4707 6.0319

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