GENERAL INFO

Title: 000154266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 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: -1431.70543513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2191 -3.6123 -0.6478 3.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0031 -181.6595 -147.4090 -28.3473 -2.2940 2.1687

JOB |

Energies

Energy Value Units
SCF Done: -1431.70541405 Eh
Zero-point correction 0.373303 Eh
Thermal correction to Energy 0.397892 Eh
Thermal correction to Enthalpy 0.398836 Eh
Thermal correction to Gibbs Free Energy 0.315947 Eh
Sum of electronic and zero-point Energies -1431.332111 Eh
Sum of electronic and thermal Energies -1431.307522 Eh
Sum of electronic and thermal Enthalpies -1431.306578 Eh
Sum of electronic and thermal Free Energies -1431.389467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0927 3.7028 0.2271 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7937 -181.6636 -148.3397 25.7556 -0.6751 6.2457

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