GENERAL INFO

Title: 000257092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS
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: -992.213092064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 -2.4412 -3.6985 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5036 -100.6137 -97.5011 -0.2272 11.1229 -3.5277

JOB |

Energies

Energy Value Units
SCF Done: -992.213051623 Eh
Zero-point correction 0.219689 Eh
Thermal correction to Energy 0.233862 Eh
Thermal correction to Enthalpy 0.234807 Eh
Thermal correction to Gibbs Free Energy 0.178323 Eh
Sum of electronic and zero-point Energies -991.993362 Eh
Sum of electronic and thermal Energies -991.979189 Eh
Sum of electronic and thermal Enthalpies -991.978245 Eh
Sum of electronic and thermal Free Energies -992.034729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6115 2.5098 3.5599 4.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8193 -98.4190 -101.3853 7.9506 3.6663 -2.1540

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