GENERAL INFO

Title: 000073242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1105.45844561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1595 -0.3362 0.1667 0.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1567 -102.8829 -105.3973 4.3377 0.8729 3.2302

JOB |

Energies

Energy Value Units
SCF Done: -1105.45852257 Eh
Zero-point correction 0.230443 Eh
Thermal correction to Energy 0.246651 Eh
Thermal correction to Enthalpy 0.247595 Eh
Thermal correction to Gibbs Free Energy 0.185594 Eh
Sum of electronic and zero-point Energies -1105.228080 Eh
Sum of electronic and thermal Energies -1105.211871 Eh
Sum of electronic and thermal Enthalpies -1105.210927 Eh
Sum of electronic and thermal Free Energies -1105.272928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 0.3223 -0.2212 0.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2408 -102.8404 -106.4203 -2.5381 -0.5921 2.6317

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