GENERAL INFO

Title: 000034880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 4 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: -1163.57593082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3771 -2.2353 0.3625 2.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6778 -102.9293 -113.5302 -1.4736 3.5274 2.9769

JOB |

Energies

Energy Value Units
SCF Done: -1163.57595272 Eh
Zero-point correction 0.236010 Eh
Thermal correction to Energy 0.254360 Eh
Thermal correction to Enthalpy 0.255304 Eh
Thermal correction to Gibbs Free Energy 0.186582 Eh
Sum of electronic and zero-point Energies -1163.339943 Eh
Sum of electronic and thermal Energies -1163.321593 Eh
Sum of electronic and thermal Enthalpies -1163.320649 Eh
Sum of electronic and thermal Free Energies -1163.389371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6802 2.1923 -0.0265 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3089 -103.7106 -112.5442 1.6059 -0.6751 -4.7756

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