GENERAL INFO

Title: 000164009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 2 N 1 O 4 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: -1531.18732915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2028 2.8257 1.7165 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8997 -148.6655 -142.5954 -19.2276 -14.4986 10.6642

JOB |

Energies

Energy Value Units
SCF Done: -1531.18728248 Eh
Zero-point correction 0.250383 Eh
Thermal correction to Energy 0.273605 Eh
Thermal correction to Enthalpy 0.274549 Eh
Thermal correction to Gibbs Free Energy 0.194197 Eh
Sum of electronic and zero-point Energies -1530.936899 Eh
Sum of electronic and thermal Energies -1530.913678 Eh
Sum of electronic and thermal Enthalpies -1530.912734 Eh
Sum of electronic and thermal Free Energies -1530.993085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2911 -2.9817 2.2849 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0352 -159.3633 -143.1743 -11.1538 17.7976 -3.1258

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