GENERAL INFO

Title: 000131927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 1 N 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: -1373.58319019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 1.8700 -2.7042 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5781 -129.7329 -143.0541 -2.4126 4.0992 -4.2424

JOB |

Energies

Energy Value Units
SCF Done: -1373.58314604 Eh
Zero-point correction 0.311013 Eh
Thermal correction to Energy 0.331096 Eh
Thermal correction to Enthalpy 0.332040 Eh
Thermal correction to Gibbs Free Energy 0.261481 Eh
Sum of electronic and zero-point Energies -1373.272133 Eh
Sum of electronic and thermal Energies -1373.252050 Eh
Sum of electronic and thermal Enthalpies -1373.251106 Eh
Sum of electronic and thermal Free Energies -1373.321665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -2.1949 -2.4602 3.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8172 -128.3373 -143.9591 -1.6645 -2.9912 2.7304

Report data Creative Commons License
This HTML file Creative Commons License