GENERAL INFO

Title: 000140438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -800.545766388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6309 -0.0018 -0.0003 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1543 -75.4809 -65.7096 -0.0544 -0.0016 -0.0509

JOB |

Energies

Energy Value Units
SCF Done: -800.545770107 Eh
Zero-point correction 0.154704 Eh
Thermal correction to Energy 0.165510 Eh
Thermal correction to Enthalpy 0.166454 Eh
Thermal correction to Gibbs Free Energy 0.115620 Eh
Sum of electronic and zero-point Energies -800.391066 Eh
Sum of electronic and thermal Energies -800.380261 Eh
Sum of electronic and thermal Enthalpies -800.379316 Eh
Sum of electronic and thermal Free Energies -800.430150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6260 0.0002 -0.2101 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7389 -65.7093 -75.4789 0.0006 -0.0713 0.0032

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