GENERAL INFO

Title: 000200282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 1 N 2 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: -1220.47906065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 8.0373 -2.4972 9.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7505 -119.8981 -103.9063 -24.9673 4.8277 3.8425

JOB |

Energies

Energy Value Units
SCF Done: -1220.47910595 Eh
Zero-point correction 0.208734 Eh
Thermal correction to Energy 0.225745 Eh
Thermal correction to Enthalpy 0.226689 Eh
Thermal correction to Gibbs Free Energy 0.162392 Eh
Sum of electronic and zero-point Energies -1220.270372 Eh
Sum of electronic and thermal Energies -1220.253361 Eh
Sum of electronic and thermal Enthalpies -1220.252417 Eh
Sum of electronic and thermal Free Energies -1220.316714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7589 7.9056 -2.4446 9.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9484 -119.7289 -103.8720 -24.6734 4.6313 3.7152

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