GENERAL INFO

Title: 000055587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 S 1
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: -1281.55126229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 -0.3063 1.4647 1.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1304 -131.3727 -161.8895 -3.4996 10.7049 -2.0214

JOB |

Energies

Energy Value Units
SCF Done: -1281.55126927 Eh
Zero-point correction 0.367503 Eh
Thermal correction to Energy 0.389544 Eh
Thermal correction to Enthalpy 0.390488 Eh
Thermal correction to Gibbs Free Energy 0.314482 Eh
Sum of electronic and zero-point Energies -1281.183766 Eh
Sum of electronic and thermal Energies -1281.161725 Eh
Sum of electronic and thermal Enthalpies -1281.160781 Eh
Sum of electronic and thermal Free Energies -1281.236787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4986 -0.2526 -1.4764 1.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3224 -131.1355 -162.3602 3.5638 10.4602 3.1185

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