GENERAL INFO

Title: 000004679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 2 N 3 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: -1679.86863159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1597 -3.2919 1.5525 7.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3813 -154.2576 -156.4918 6.6845 12.1328 3.5009

JOB |

Energies

Energy Value Units
SCF Done: -1679.86861996 Eh
Zero-point correction 0.291906 Eh
Thermal correction to Energy 0.317169 Eh
Thermal correction to Enthalpy 0.318114 Eh
Thermal correction to Gibbs Free Energy 0.232008 Eh
Sum of electronic and zero-point Energies -1679.576714 Eh
Sum of electronic and thermal Energies -1679.551451 Eh
Sum of electronic and thermal Enthalpies -1679.550506 Eh
Sum of electronic and thermal Free Energies -1679.636612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1647 3.0369 -1.9918 7.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3070 -153.7148 -157.2369 -7.9889 -11.1355 2.4680

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