GENERAL INFO

Title: 000013722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1128.73833210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 4.0620 0.8450 4.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0922 -118.5298 -109.4621 2.7926 1.9375 -4.2832

JOB |

Energies

Energy Value Units
SCF Done: -1128.73825103 Eh
Zero-point correction 0.283879 Eh
Thermal correction to Energy 0.299913 Eh
Thermal correction to Enthalpy 0.300857 Eh
Thermal correction to Gibbs Free Energy 0.239105 Eh
Sum of electronic and zero-point Energies -1128.454372 Eh
Sum of electronic and thermal Energies -1128.438338 Eh
Sum of electronic and thermal Enthalpies -1128.437394 Eh
Sum of electronic and thermal Free Energies -1128.499146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5829 -3.9283 -1.2455 4.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5047 -116.5270 -110.5224 -2.9199 -2.0491 -5.0820

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