GENERAL INFO

Title: 000148373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 2 N 3 O 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: -1526.23713646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 -2.3257 -4.1439 5.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9800 -165.1501 -140.9619 20.6159 8.3382 2.8169

JOB |

Energies

Energy Value Units
SCF Done: -1526.23716257 Eh
Zero-point correction 0.232414 Eh
Thermal correction to Energy 0.254167 Eh
Thermal correction to Enthalpy 0.255111 Eh
Thermal correction to Gibbs Free Energy 0.177774 Eh
Sum of electronic and zero-point Energies -1526.004748 Eh
Sum of electronic and thermal Energies -1525.982996 Eh
Sum of electronic and thermal Enthalpies -1525.982051 Eh
Sum of electronic and thermal Free Energies -1526.059389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 -2.0739 -4.0881 5.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5477 -159.9061 -140.1287 18.9594 6.6718 4.2184

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