GENERAL INFO

Title: 000182413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.679670357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8952 1.6923 0.9874 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6094 -51.7554 -71.2652 2.1118 4.3309 3.0017

JOB |

Energies

Energy Value Units
SCF Done: -837.679678892 Eh
Zero-point correction 0.149750 Eh
Thermal correction to Energy 0.159976 Eh
Thermal correction to Enthalpy 0.160920 Eh
Thermal correction to Gibbs Free Energy 0.113343 Eh
Sum of electronic and zero-point Energies -837.529929 Eh
Sum of electronic and thermal Energies -837.519703 Eh
Sum of electronic and thermal Enthalpies -837.518759 Eh
Sum of electronic and thermal Free Energies -837.566336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1704 0.7957 -0.8067 1.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1230 -50.9920 -71.9288 -3.5111 2.5430 -1.9216

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