GENERAL INFO

Title: 000003012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 F 1 N 3 O 1 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: -1779.95437117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5938 2.3696 -0.5849 3.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7011 -205.0480 -193.2797 26.0785 11.9634 5.9613

JOB |

Energies

Energy Value Units
SCF Done: -1779.95439416 Eh
Zero-point correction 0.466199 Eh
Thermal correction to Energy 0.495720 Eh
Thermal correction to Enthalpy 0.496664 Eh
Thermal correction to Gibbs Free Energy 0.400434 Eh
Sum of electronic and zero-point Energies -1779.488195 Eh
Sum of electronic and thermal Energies -1779.458674 Eh
Sum of electronic and thermal Enthalpies -1779.457730 Eh
Sum of electronic and thermal Free Energies -1779.553960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5939 -2.2145 1.0273 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5433 -202.2621 -195.9288 -28.5540 -6.4325 7.8356

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