GENERAL INFO

Title: 000265131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166865
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: -974.032461323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5838 2.0709 0.9542 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8669 -77.5961 -89.5708 6.4266 1.2381 -0.9097

JOB |

Energies

Energy Value Units
SCF Done: -974.032491743 Eh
Zero-point correction 0.200045 Eh
Thermal correction to Energy 0.214809 Eh
Thermal correction to Enthalpy 0.215753 Eh
Thermal correction to Gibbs Free Energy 0.155096 Eh
Sum of electronic and zero-point Energies -973.832447 Eh
Sum of electronic and thermal Energies -973.817683 Eh
Sum of electronic and thermal Enthalpies -973.816739 Eh
Sum of electronic and thermal Free Energies -973.877396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2539 2.1433 1.4838 3.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6016 -78.7604 -89.7640 7.8383 2.5850 0.3539

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