GENERAL INFO

Title: 000281089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NS
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: -956.340845584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0057 -0.9231 0.3057 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1300 -92.4363 -101.1013 4.1489 0.0571 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -956.340851172 Eh
Zero-point correction 0.248405 Eh
Thermal correction to Energy 0.261050 Eh
Thermal correction to Enthalpy 0.261994 Eh
Thermal correction to Gibbs Free Energy 0.209347 Eh
Sum of electronic and zero-point Energies -956.092447 Eh
Sum of electronic and thermal Energies -956.079802 Eh
Sum of electronic and thermal Enthalpies -956.078857 Eh
Sum of electronic and thermal Free Energies -956.131505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 0.7809 0.3192 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7567 -91.5101 -101.0979 4.2611 -0.7457 -0.1126

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