GENERAL INFO

Title: 000224116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NOS
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: -1219.36778533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6266 2.9871 0.3052 3.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6682 -127.9607 -131.7486 9.9160 -0.5299 3.2872

JOB |

Energies

Energy Value Units
SCF Done: -1219.36778659 Eh
Zero-point correction 0.233247 Eh
Thermal correction to Energy 0.249690 Eh
Thermal correction to Enthalpy 0.250634 Eh
Thermal correction to Gibbs Free Energy 0.187416 Eh
Sum of electronic and zero-point Energies -1219.134539 Eh
Sum of electronic and thermal Energies -1219.118097 Eh
Sum of electronic and thermal Enthalpies -1219.117153 Eh
Sum of electronic and thermal Free Energies -1219.180371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -2.9569 -0.6771 3.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0555 -126.5379 -133.5382 7.9452 3.4848 -1.8915

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