GENERAL INFO

Title: 000138010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70545
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: -800.536233088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9762 0.4829 2.6031 4.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0217 -66.0478 -74.1723 4.1627 10.8468 -1.6019

JOB |

Energies

Energy Value Units
SCF Done: -800.536211371 Eh
Zero-point correction 0.153914 Eh
Thermal correction to Energy 0.163493 Eh
Thermal correction to Enthalpy 0.164437 Eh
Thermal correction to Gibbs Free Energy 0.115580 Eh
Sum of electronic and zero-point Energies -800.382298 Eh
Sum of electronic and thermal Energies -800.372718 Eh
Sum of electronic and thermal Enthalpies -800.371774 Eh
Sum of electronic and thermal Free Energies -800.420631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3277 -0.9177 1.8023 4.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9443 -66.3902 -69.9445 5.3514 -6.5915 1.7227

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