GENERAL INFO

Title: 000099933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 1 N 2 O 1 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: -1106.23785202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3761 3.4608 1.5267 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1371 -103.1291 -97.8537 -1.0667 -1.9827 -0.3408

JOB |

Energies

Energy Value Units
SCF Done: -1106.23783120 Eh
Zero-point correction 0.177699 Eh
Thermal correction to Energy 0.192257 Eh
Thermal correction to Enthalpy 0.193201 Eh
Thermal correction to Gibbs Free Energy 0.134332 Eh
Sum of electronic and zero-point Energies -1106.060132 Eh
Sum of electronic and thermal Energies -1106.045574 Eh
Sum of electronic and thermal Enthalpies -1106.044630 Eh
Sum of electronic and thermal Free Energies -1106.103499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 -3.5466 -1.3183 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7265 -102.6450 -97.6146 6.4437 1.0498 0.3864

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