GENERAL INFO

Title: 000154616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94622
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: -1255.25723066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5918 -1.6017 -0.0040 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8287 -108.4910 -111.8718 26.3978 0.2562 0.2159

JOB |

Energies

Energy Value Units
SCF Done: -1255.25722696 Eh
Zero-point correction 0.164255 Eh
Thermal correction to Energy 0.179723 Eh
Thermal correction to Enthalpy 0.180667 Eh
Thermal correction to Gibbs Free Energy 0.118649 Eh
Sum of electronic and zero-point Energies -1255.092972 Eh
Sum of electronic and thermal Energies -1255.077504 Eh
Sum of electronic and thermal Enthalpies -1255.076560 Eh
Sum of electronic and thermal Free Energies -1255.138578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6177 1.5755 -0.0218 2.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1296 -109.0520 -111.8744 -27.4406 0.0093 -0.0204

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