GENERAL INFO

Title: 000215441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NOS
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: -1339.47783672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2946 -1.3783 0.3831 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9224 -144.0604 -139.9953 0.1709 -1.0977 -2.3275

JOB |

Energies

Energy Value Units
SCF Done: -1339.47790164 Eh
Zero-point correction 0.359926 Eh
Thermal correction to Energy 0.382266 Eh
Thermal correction to Enthalpy 0.383210 Eh
Thermal correction to Gibbs Free Energy 0.305592 Eh
Sum of electronic and zero-point Energies -1339.117976 Eh
Sum of electronic and thermal Energies -1339.095636 Eh
Sum of electronic and thermal Enthalpies -1339.094692 Eh
Sum of electronic and thermal Free Energies -1339.172310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 -1.3814 0.3530 1.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2634 -144.0660 -139.9464 -0.6563 -1.3794 -2.5303

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