GENERAL INFO

Title: 000259012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10FN3S
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: -1238.55942759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0782 -0.8465 0.1879 1.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5288 -113.5553 -127.2565 10.6909 -0.7758 -1.0759

JOB |

Energies

Energy Value Units
SCF Done: -1238.55944614 Eh
Zero-point correction 0.212564 Eh
Thermal correction to Energy 0.228218 Eh
Thermal correction to Enthalpy 0.229163 Eh
Thermal correction to Gibbs Free Energy 0.167519 Eh
Sum of electronic and zero-point Energies -1238.346882 Eh
Sum of electronic and thermal Energies -1238.331228 Eh
Sum of electronic and thermal Enthalpies -1238.330283 Eh
Sum of electronic and thermal Free Energies -1238.391927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 -0.8519 0.1039 1.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3651 -113.8075 -127.3216 10.5271 0.1713 0.2638

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