GENERAL INFO

Title: 000163823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 1 N 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: -1280.19928096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5134 1.3658 1.3820 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2043 -131.8411 -126.8990 11.7767 -2.2677 3.4119

JOB |

Energies

Energy Value Units
SCF Done: -1280.19914095 Eh
Zero-point correction 0.289904 Eh
Thermal correction to Energy 0.307252 Eh
Thermal correction to Enthalpy 0.308196 Eh
Thermal correction to Gibbs Free Energy 0.244567 Eh
Sum of electronic and zero-point Energies -1279.909237 Eh
Sum of electronic and thermal Energies -1279.891889 Eh
Sum of electronic and thermal Enthalpies -1279.890945 Eh
Sum of electronic and thermal Free Energies -1279.954574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 -1.3414 1.4401 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1561 -129.6254 -126.4707 13.1545 1.9257 -2.2639

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