GENERAL INFO

Title: 000154953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 3 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: -1637.12743627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5398 -0.8145 -6.9774 7.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0778 -142.9200 -171.1598 -10.9032 23.3954 18.3393

JOB |

Energies

Energy Value Units
SCF Done: -1637.12749743 Eh
Zero-point correction 0.382249 Eh
Thermal correction to Energy 0.409854 Eh
Thermal correction to Enthalpy 0.410798 Eh
Thermal correction to Gibbs Free Energy 0.322217 Eh
Sum of electronic and zero-point Energies -1636.745248 Eh
Sum of electronic and thermal Energies -1636.717643 Eh
Sum of electronic and thermal Enthalpies -1636.716699 Eh
Sum of electronic and thermal Free Energies -1636.805281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0535 4.1293 5.7075 7.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5457 -136.0084 -185.5042 12.7649 -23.5775 4.6685

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