GENERAL INFO

Title: 000159184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1067.76040404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1056 -0.3464 1.4809 3.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0403 -80.4766 -97.3376 3.0706 -5.4930 1.1284

JOB |

Energies

Energy Value Units
SCF Done: -1067.76038765 Eh
Zero-point correction 0.237769 Eh
Thermal correction to Energy 0.253362 Eh
Thermal correction to Enthalpy 0.254306 Eh
Thermal correction to Gibbs Free Energy 0.191991 Eh
Sum of electronic and zero-point Energies -1067.522619 Eh
Sum of electronic and thermal Energies -1067.507026 Eh
Sum of electronic and thermal Enthalpies -1067.506082 Eh
Sum of electronic and thermal Free Energies -1067.568397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3442 0.9781 1.7966 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5616 -81.1250 -96.4571 2.4482 -5.0266 -3.6559

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