GENERAL INFO

Title: 000163762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 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: -1412.10687400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 -0.7670 -3.3622 3.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9215 -137.7604 -160.8560 -0.6679 2.9996 -5.1407

JOB |

Energies

Energy Value Units
SCF Done: -1412.10677529 Eh
Zero-point correction 0.320124 Eh
Thermal correction to Energy 0.340617 Eh
Thermal correction to Enthalpy 0.341562 Eh
Thermal correction to Gibbs Free Energy 0.268742 Eh
Sum of electronic and zero-point Energies -1411.786651 Eh
Sum of electronic and thermal Energies -1411.766158 Eh
Sum of electronic and thermal Enthalpies -1411.765214 Eh
Sum of electronic and thermal Free Energies -1411.838033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7897 0.0344 -3.4369 3.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6711 -136.7848 -161.2865 -0.0982 2.8025 0.0804

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