GENERAL INFO

Title: 000073889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 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: -1182.34014730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3133 -0.4651 -0.0001 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0426 -111.5217 -136.2419 -4.8031 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1182.34011433 Eh
Zero-point correction 0.238722 Eh
Thermal correction to Energy 0.253339 Eh
Thermal correction to Enthalpy 0.254283 Eh
Thermal correction to Gibbs Free Energy 0.197071 Eh
Sum of electronic and zero-point Energies -1182.101392 Eh
Sum of electronic and thermal Energies -1182.086775 Eh
Sum of electronic and thermal Enthalpies -1182.085831 Eh
Sum of electronic and thermal Free Energies -1182.143043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 -0.4793 -0.0001 0.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4079 -111.1527 -136.2409 -5.2409 0.0002 0.0002

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