GENERAL INFO

Title: 000269087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NOS
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: -1067.18720899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 2.1787 -0.7142 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6195 -104.2163 -110.5427 12.7784 6.6355 -3.1604

JOB |

Energies

Energy Value Units
SCF Done: -1067.18717701 Eh
Zero-point correction 0.211206 Eh
Thermal correction to Energy 0.225982 Eh
Thermal correction to Enthalpy 0.226926 Eh
Thermal correction to Gibbs Free Energy 0.168779 Eh
Sum of electronic and zero-point Energies -1066.975971 Eh
Sum of electronic and thermal Energies -1066.961195 Eh
Sum of electronic and thermal Enthalpies -1066.960251 Eh
Sum of electronic and thermal Free Energies -1067.018398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9336 -1.8135 0.9081 3.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3802 -102.7057 -109.9252 -16.4901 -4.9724 -3.2641

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