GENERAL INFO

Title: 000299578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187942
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: -838.643526365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7555 1.3612 -2.1740 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4191 -76.8404 -70.4687 -3.0876 6.8864 0.8385

JOB |

Energies

Energy Value Units
SCF Done: -838.643520251 Eh
Zero-point correction 0.170595 Eh
Thermal correction to Energy 0.183059 Eh
Thermal correction to Enthalpy 0.184003 Eh
Thermal correction to Gibbs Free Energy 0.131133 Eh
Sum of electronic and zero-point Energies -838.472925 Eh
Sum of electronic and thermal Energies -838.460462 Eh
Sum of electronic and thermal Enthalpies -838.459517 Eh
Sum of electronic and thermal Free Energies -838.512387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6873 -1.2163 2.3968 5.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9535 -76.8273 -71.1244 2.2194 -6.6018 1.8074

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