GENERAL INFO

Title: 000027735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 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: -1385.71674215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 2.7240 -0.0563 2.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6971 -121.5789 -111.2428 6.1538 -21.1578 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1385.71664866 Eh
Zero-point correction 0.195095 Eh
Thermal correction to Energy 0.212102 Eh
Thermal correction to Enthalpy 0.213047 Eh
Thermal correction to Gibbs Free Energy 0.147389 Eh
Sum of electronic and zero-point Energies -1385.521553 Eh
Sum of electronic and thermal Energies -1385.504546 Eh
Sum of electronic and thermal Enthalpies -1385.503602 Eh
Sum of electronic and thermal Free Energies -1385.569259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8669 1.9222 -1.8899 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3850 -115.7538 -117.8240 -19.5351 -10.3969 4.8206

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