GENERAL INFO

Title: 000180043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 F 3 N 4 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: -1834.47960590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 -8.8978 -0.1045 8.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6943 -148.4591 -170.1105 4.7669 5.0013 16.3095

JOB |

Energies

Energy Value Units
SCF Done: -1834.47963077 Eh
Zero-point correction 0.301579 Eh
Thermal correction to Energy 0.328287 Eh
Thermal correction to Enthalpy 0.329231 Eh
Thermal correction to Gibbs Free Energy 0.240461 Eh
Sum of electronic and zero-point Energies -1834.178052 Eh
Sum of electronic and thermal Energies -1834.151344 Eh
Sum of electronic and thermal Enthalpies -1834.150400 Eh
Sum of electronic and thermal Free Energies -1834.239170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 8.7531 -1.4084 8.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4940 -143.4258 -174.6617 -4.1264 -2.2476 12.6994

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