GENERAL INFO

Title: 000002382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 4 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: -1563.60250094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5686 -1.9396 4.9955 7.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2409 -157.6503 -168.4292 -4.5144 2.3351 5.1236

JOB |

Energies

Energy Value Units
SCF Done: -1563.60254783 Eh
Zero-point correction 0.347145 Eh
Thermal correction to Energy 0.372995 Eh
Thermal correction to Enthalpy 0.373940 Eh
Thermal correction to Gibbs Free Energy 0.287175 Eh
Sum of electronic and zero-point Energies -1563.255403 Eh
Sum of electronic and thermal Energies -1563.229552 Eh
Sum of electronic and thermal Enthalpies -1563.228608 Eh
Sum of electronic and thermal Free Energies -1563.315373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2955 -2.3867 5.0975 7.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8397 -157.2603 -167.4799 -6.1877 3.3996 4.8126

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