GENERAL INFO

Title: 000123879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 F 1 N 2 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: -1719.26943096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 -4.7457 2.8528 5.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3666 -184.5496 -177.1155 -0.3228 2.7157 -0.1801

JOB |

Energies

Energy Value Units
SCF Done: -1719.26940196 Eh
Zero-point correction 0.382090 Eh
Thermal correction to Energy 0.408181 Eh
Thermal correction to Enthalpy 0.409125 Eh
Thermal correction to Gibbs Free Energy 0.321647 Eh
Sum of electronic and zero-point Energies -1718.887312 Eh
Sum of electronic and thermal Energies -1718.861221 Eh
Sum of electronic and thermal Enthalpies -1718.860277 Eh
Sum of electronic and thermal Free Energies -1718.947755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9659 -4.7080 2.6104 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1414 -184.3507 -176.8176 -1.1989 2.4603 -0.9033

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