GENERAL INFO

Title: 000154615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 1 N 2 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: -1255.25645848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 0.3289 0.0047 1.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4694 -108.3092 -111.8506 -15.1943 0.7305 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1255.25646369 Eh
Zero-point correction 0.164142 Eh
Thermal correction to Energy 0.179640 Eh
Thermal correction to Enthalpy 0.180584 Eh
Thermal correction to Gibbs Free Energy 0.118516 Eh
Sum of electronic and zero-point Energies -1255.092322 Eh
Sum of electronic and thermal Energies -1255.076823 Eh
Sum of electronic and thermal Enthalpies -1255.075879 Eh
Sum of electronic and thermal Free Energies -1255.137948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1265 -0.3556 -0.0216 1.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1280 -109.1095 -111.8455 16.0845 -0.0092 0.0587

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