GENERAL INFO

Title: 000089408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -900.084260052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8904 2.1398 -1.2051 3.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2308 -83.6275 -86.4186 0.9514 2.1336 5.0130

JOB |

Energies

Energy Value Units
SCF Done: -900.084308623 Eh
Zero-point correction 0.223145 Eh
Thermal correction to Energy 0.235224 Eh
Thermal correction to Enthalpy 0.236168 Eh
Thermal correction to Gibbs Free Energy 0.183554 Eh
Sum of electronic and zero-point Energies -899.861163 Eh
Sum of electronic and thermal Energies -899.849085 Eh
Sum of electronic and thermal Enthalpies -899.848141 Eh
Sum of electronic and thermal Free Energies -899.900755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8233 1.0101 2.2936 3.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3723 -79.9094 -90.1784 -1.0518 0.0680 -0.5530

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