GENERAL INFO

Title: 000299051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2S
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: -1084.64729909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4037 1.7798 2.1611 3.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2691 -103.6834 -102.9608 -13.2412 -17.5289 3.3328

JOB |

Energies

Energy Value Units
SCF Done: -1084.64728459 Eh
Zero-point correction 0.233664 Eh
Thermal correction to Energy 0.250441 Eh
Thermal correction to Enthalpy 0.251385 Eh
Thermal correction to Gibbs Free Energy 0.186905 Eh
Sum of electronic and zero-point Energies -1084.413621 Eh
Sum of electronic and thermal Energies -1084.396843 Eh
Sum of electronic and thermal Enthalpies -1084.395899 Eh
Sum of electronic and thermal Free Energies -1084.460380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4029 2.4530 1.3508 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0434 -100.6754 -104.8640 19.7205 9.6223 3.2694

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