GENERAL INFO

Title: 000188360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1085.60914736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2436 -1.4230 -0.6013 1.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5539 -105.9831 -109.7020 7.6387 -4.8643 -0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1085.60922662 Eh
Zero-point correction 0.242500 Eh
Thermal correction to Energy 0.258419 Eh
Thermal correction to Enthalpy 0.259364 Eh
Thermal correction to Gibbs Free Energy 0.198249 Eh
Sum of electronic and zero-point Energies -1085.366726 Eh
Sum of electronic and thermal Energies -1085.350807 Eh
Sum of electronic and thermal Enthalpies -1085.349863 Eh
Sum of electronic and thermal Free Energies -1085.410978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 1.2429 -0.9397 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7796 -109.7817 -107.9292 0.8547 7.7108 -0.9233

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