GENERAL INFO

Title: 000284524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2S
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: -973.876815738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7127 -5.9567 -0.6860 7.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0546 -87.4561 -98.8094 -19.4444 -3.1762 -1.6985

JOB |

Energies

Energy Value Units
SCF Done: -973.876794980 Eh
Zero-point correction 0.201990 Eh
Thermal correction to Energy 0.215196 Eh
Thermal correction to Enthalpy 0.216140 Eh
Thermal correction to Gibbs Free Energy 0.161137 Eh
Sum of electronic and zero-point Energies -973.674805 Eh
Sum of electronic and thermal Energies -973.661599 Eh
Sum of electronic and thermal Enthalpies -973.660655 Eh
Sum of electronic and thermal Free Energies -973.715658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6656 5.6393 -2.1216 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4058 -86.9248 -99.1034 -15.8283 7.9029 -1.0637

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