GENERAL INFO

Title: 000070589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 O 1 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: -1375.21137143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 1.8757 -0.7634 3.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0474 -151.9741 -140.0567 -8.9460 -2.8133 11.4441

JOB |

Energies

Energy Value Units
SCF Done: -1375.21114660 Eh
Zero-point correction 0.325090 Eh
Thermal correction to Energy 0.345747 Eh
Thermal correction to Enthalpy 0.346692 Eh
Thermal correction to Gibbs Free Energy 0.272659 Eh
Sum of electronic and zero-point Energies -1374.886056 Eh
Sum of electronic and thermal Energies -1374.865399 Eh
Sum of electronic and thermal Enthalpies -1374.864455 Eh
Sum of electronic and thermal Free Energies -1374.938487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6831 -1.7706 0.9462 3.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7798 -146.6540 -145.9388 9.1957 -0.0730 12.1997

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