GENERAL INFO

Title: 000209617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1469.89352441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4000 2.3303 -2.4395 3.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1741 -156.0891 -139.9303 4.7394 -1.7153 -11.2554

JOB |

Energies

Energy Value Units
SCF Done: -1469.89350488 Eh
Zero-point correction 0.382140 Eh
Thermal correction to Energy 0.405829 Eh
Thermal correction to Enthalpy 0.406774 Eh
Thermal correction to Gibbs Free Energy 0.325026 Eh
Sum of electronic and zero-point Energies -1469.511365 Eh
Sum of electronic and thermal Energies -1469.487675 Eh
Sum of electronic and thermal Enthalpies -1469.486731 Eh
Sum of electronic and thermal Free Energies -1469.568479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1555 -3.3782 -0.3223 3.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0659 -138.1726 -157.5732 5.9867 -2.9029 8.9594

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