GENERAL INFO

Title: 000155595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1068.14578095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -0.2720 2.6763 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3350 -96.7596 -117.6410 -3.8456 15.4528 5.7513

JOB |

Energies

Energy Value Units
SCF Done: -1068.14576051 Eh
Zero-point correction 0.220294 Eh
Thermal correction to Energy 0.234668 Eh
Thermal correction to Enthalpy 0.235612 Eh
Thermal correction to Gibbs Free Energy 0.176808 Eh
Sum of electronic and zero-point Energies -1067.925467 Eh
Sum of electronic and thermal Energies -1067.911093 Eh
Sum of electronic and thermal Enthalpies -1067.910149 Eh
Sum of electronic and thermal Free Energies -1067.968952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5109 0.5082 2.2528 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3660 -97.6996 -112.6485 -5.6663 -13.5573 -6.4474

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