GENERAL INFO

Title: 000077365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1069.31157747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 -0.1862 -0.0007 1.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4329 -100.2349 -101.4702 4.9940 -0.0230 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1069.31160087 Eh
Zero-point correction 0.238969 Eh
Thermal correction to Energy 0.252998 Eh
Thermal correction to Enthalpy 0.253942 Eh
Thermal correction to Gibbs Free Energy 0.196942 Eh
Sum of electronic and zero-point Energies -1069.072632 Eh
Sum of electronic and thermal Energies -1069.058603 Eh
Sum of electronic and thermal Enthalpies -1069.057659 Eh
Sum of electronic and thermal Free Energies -1069.114659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6947 -1.0253 0.0014 1.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1390 -113.4853 -101.4710 -1.0814 0.0094 0.0301

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