GENERAL INFO

Title: 000013979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9625
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: -1375.20852572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 0.5804 -2.7797 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5744 -134.3113 -157.0120 1.2897 -0.0167 0.5766

JOB |

Energies

Energy Value Units
SCF Done: -1375.20846346 Eh
Zero-point correction 0.324995 Eh
Thermal correction to Energy 0.345772 Eh
Thermal correction to Enthalpy 0.346716 Eh
Thermal correction to Gibbs Free Energy 0.272108 Eh
Sum of electronic and zero-point Energies -1374.883468 Eh
Sum of electronic and thermal Energies -1374.862692 Eh
Sum of electronic and thermal Enthalpies -1374.861748 Eh
Sum of electronic and thermal Free Energies -1374.936356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4573 -0.5414 2.7439 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5468 -134.2978 -156.7817 -0.7275 1.2956 -0.4593

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