GENERAL INFO

Title: 000057790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 F 1 N 3 O 2 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: -1392.43820467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2780 -3.4111 1.2289 4.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3002 -143.2591 -135.6779 -2.5032 1.9493 0.6778

JOB |

Energies

Energy Value Units
SCF Done: -1392.43821923 Eh
Zero-point correction 0.289041 Eh
Thermal correction to Energy 0.310102 Eh
Thermal correction to Enthalpy 0.311046 Eh
Thermal correction to Gibbs Free Energy 0.236619 Eh
Sum of electronic and zero-point Energies -1392.149178 Eh
Sum of electronic and thermal Energies -1392.128117 Eh
Sum of electronic and thermal Enthalpies -1392.127173 Eh
Sum of electronic and thermal Free Energies -1392.201600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3747 3.1061 1.7448 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9509 -141.9279 -136.0487 -3.1040 -2.5704 -1.5084

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