GENERAL INFO

Title: 000140856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2 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: -1029.29309201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0863 3.6958 1.4519 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5689 -82.1396 -97.7962 -18.7531 -5.4177 -4.8558

JOB |

Energies

Energy Value Units
SCF Done: -1029.29308477 Eh
Zero-point correction 0.218026 Eh
Thermal correction to Energy 0.234045 Eh
Thermal correction to Enthalpy 0.234990 Eh
Thermal correction to Gibbs Free Energy 0.170364 Eh
Sum of electronic and zero-point Energies -1029.075059 Eh
Sum of electronic and thermal Energies -1029.059039 Eh
Sum of electronic and thermal Enthalpies -1029.058095 Eh
Sum of electronic and thermal Free Energies -1029.122721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0915 -3.3508 1.1607 4.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4558 -73.6354 -97.0103 -8.5852 5.1715 4.7730

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