GENERAL INFO

Title: 000149733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 1 N 4 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: -1830.76293154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7804 1.3538 1.1112 4.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4025 -196.2427 -176.2603 -5.3542 4.9398 -4.5964

JOB |

Energies

Energy Value Units
SCF Done: -1830.76299324 Eh
Zero-point correction 0.417102 Eh
Thermal correction to Energy 0.448510 Eh
Thermal correction to Enthalpy 0.449455 Eh
Thermal correction to Gibbs Free Energy 0.351737 Eh
Sum of electronic and zero-point Energies -1830.345892 Eh
Sum of electronic and thermal Energies -1830.314483 Eh
Sum of electronic and thermal Enthalpies -1830.313539 Eh
Sum of electronic and thermal Free Energies -1830.411256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9215 -1.3591 0.3726 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6729 -196.1915 -176.6076 3.4515 -7.9240 -4.5296

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