GENERAL INFO

Title: 000269782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NOS
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: -838.768311875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0585 0.9729 -2.1255 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6274 -63.9443 -75.4888 -4.0277 -0.2796 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -838.768335369 Eh
Zero-point correction 0.173271 Eh
Thermal correction to Energy 0.184613 Eh
Thermal correction to Enthalpy 0.185557 Eh
Thermal correction to Gibbs Free Energy 0.133791 Eh
Sum of electronic and zero-point Energies -838.595064 Eh
Sum of electronic and thermal Energies -838.583723 Eh
Sum of electronic and thermal Enthalpies -838.582778 Eh
Sum of electronic and thermal Free Energies -838.634544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9483 1.4477 2.0080 3.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1106 -65.1909 -73.8709 2.6192 -3.4694 -4.0512

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