GENERAL INFO

Title: 000181380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1163.36504904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0227 1.8767 -2.2340 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6544 -106.3217 -122.2274 -4.1774 12.7723 3.3385

JOB |

Energies

Energy Value Units
SCF Done: -1163.36503981 Eh
Zero-point correction 0.223437 Eh
Thermal correction to Energy 0.240196 Eh
Thermal correction to Enthalpy 0.241140 Eh
Thermal correction to Gibbs Free Energy 0.176153 Eh
Sum of electronic and zero-point Energies -1163.141603 Eh
Sum of electronic and thermal Energies -1163.124844 Eh
Sum of electronic and thermal Enthalpies -1163.123900 Eh
Sum of electronic and thermal Free Energies -1163.188887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 2.8705 0.6853 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6010 -115.0689 -113.1021 10.8055 7.7237 -8.1368

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