GENERAL INFO

Title: 000005036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4024
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: -1719.26940860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4999 -4.7106 2.6852 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3691 -185.2721 -175.9146 -0.3319 2.2349 -1.2781

JOB |

Energies

Energy Value Units
SCF Done: -1719.26936533 Eh
Zero-point correction 0.382013 Eh
Thermal correction to Energy 0.408139 Eh
Thermal correction to Enthalpy 0.409083 Eh
Thermal correction to Gibbs Free Energy 0.321048 Eh
Sum of electronic and zero-point Energies -1718.887352 Eh
Sum of electronic and thermal Energies -1718.861227 Eh
Sum of electronic and thermal Enthalpies -1718.860282 Eh
Sum of electronic and thermal Free Energies -1718.948317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0019 -4.6705 2.4162 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1258 -184.9829 -175.7603 -1.2396 1.9111 -2.0527

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