GENERAL INFO

Title: 000295813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7F3N2S2
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: -1589.33215571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6609 -0.7601 -0.0027 6.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7528 -100.2696 -115.4428 2.2507 0.0185 1.0801

JOB |

Energies

Energy Value Units
SCF Done: -1589.33209245 Eh
Zero-point correction 0.151931 Eh
Thermal correction to Energy 0.168057 Eh
Thermal correction to Enthalpy 0.169001 Eh
Thermal correction to Gibbs Free Energy 0.105910 Eh
Sum of electronic and zero-point Energies -1589.180161 Eh
Sum of electronic and thermal Energies -1589.164035 Eh
Sum of electronic and thermal Enthalpies -1589.163091 Eh
Sum of electronic and thermal Free Energies -1589.226182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6157 -1.0826 -0.0018 6.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5126 -99.4584 -115.5209 3.2481 -0.0208 -0.0563

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