GENERAL INFO

Title: 000186633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1183.77164228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1842 3.2014 -1.1078 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2810 -119.9752 -128.8176 14.6152 -0.5894 -3.7061

JOB |

Energies

Energy Value Units
SCF Done: -1183.77161862 Eh
Zero-point correction 0.272922 Eh
Thermal correction to Energy 0.290134 Eh
Thermal correction to Enthalpy 0.291078 Eh
Thermal correction to Gibbs Free Energy 0.227286 Eh
Sum of electronic and zero-point Energies -1183.498697 Eh
Sum of electronic and thermal Energies -1183.481485 Eh
Sum of electronic and thermal Enthalpies -1183.480541 Eh
Sum of electronic and thermal Free Energies -1183.544333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 3.2062 1.1051 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3704 -121.8439 -128.8237 -13.2003 -0.5087 3.5749

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