GENERAL INFO

Title: 000156403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 1 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: -955.367451591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8893 -6.0422 0.7330 6.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3715 -94.3269 -88.4226 8.8558 5.8373 -2.6828

JOB |

Energies

Energy Value Units
SCF Done: -955.367491059 Eh
Zero-point correction 0.236972 Eh
Thermal correction to Energy 0.251367 Eh
Thermal correction to Enthalpy 0.252312 Eh
Thermal correction to Gibbs Free Energy 0.194007 Eh
Sum of electronic and zero-point Energies -955.130519 Eh
Sum of electronic and thermal Energies -955.116124 Eh
Sum of electronic and thermal Enthalpies -955.115180 Eh
Sum of electronic and thermal Free Energies -955.173484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0063 5.5869 0.6001 6.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5726 -91.0810 -88.7870 7.7786 -6.5117 1.6555

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