GENERAL INFO

Title: 000206320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F2N2S
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: -1283.69751326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9880 4.0705 -0.0212 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2728 -129.2385 -113.8012 -2.4591 0.0291 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -1283.69750695 Eh
Zero-point correction 0.212635 Eh
Thermal correction to Energy 0.229135 Eh
Thermal correction to Enthalpy 0.230079 Eh
Thermal correction to Gibbs Free Energy 0.167411 Eh
Sum of electronic and zero-point Energies -1283.484872 Eh
Sum of electronic and thermal Energies -1283.468372 Eh
Sum of electronic and thermal Enthalpies -1283.467428 Eh
Sum of electronic and thermal Free Energies -1283.530096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0156 4.0638 -0.0014 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3752 -128.1404 -113.8009 -2.4701 -0.0035 0.0200

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