GENERAL INFO

Title: 000201906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121520
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: -1029.33157995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8647 1.5143 0.4916 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8992 -93.0750 -93.7936 -9.4935 6.4536 6.1392

JOB |

Energies

Energy Value Units
SCF Done: -1029.33159473 Eh
Zero-point correction 0.221969 Eh
Thermal correction to Energy 0.235004 Eh
Thermal correction to Enthalpy 0.235948 Eh
Thermal correction to Gibbs Free Energy 0.181824 Eh
Sum of electronic and zero-point Energies -1029.109626 Eh
Sum of electronic and thermal Energies -1029.096591 Eh
Sum of electronic and thermal Enthalpies -1029.095647 Eh
Sum of electronic and thermal Free Energies -1029.149771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9827 1.2688 -0.4871 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9409 -90.6845 -94.0871 8.5503 7.5450 -5.0559

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