GENERAL INFO

Title: 000052451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 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: -1145.66983729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0946 2.5911 -0.2720 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7204 -108.9336 -123.6748 -17.2712 -4.1325 2.6040

JOB |

Energies

Energy Value Units
SCF Done: -1145.66976864 Eh
Zero-point correction 0.266575 Eh
Thermal correction to Energy 0.283279 Eh
Thermal correction to Enthalpy 0.284223 Eh
Thermal correction to Gibbs Free Energy 0.218819 Eh
Sum of electronic and zero-point Energies -1145.403194 Eh
Sum of electronic and thermal Energies -1145.386490 Eh
Sum of electronic and thermal Enthalpies -1145.385546 Eh
Sum of electronic and thermal Free Energies -1145.450949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1141 -2.5674 -0.2721 4.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2356 -108.0686 -124.5810 17.0858 2.4270 0.5636

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