GENERAL INFO

Title: 000053516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 1 N 1 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: -1127.26721549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8360 -7.3973 1.8184 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1668 -90.9563 -98.6336 -13.7426 6.7190 -0.1465

JOB |

Energies

Energy Value Units
SCF Done: -1127.26722245 Eh
Zero-point correction 0.188074 Eh
Thermal correction to Energy 0.203294 Eh
Thermal correction to Enthalpy 0.204238 Eh
Thermal correction to Gibbs Free Energy 0.144803 Eh
Sum of electronic and zero-point Energies -1127.079148 Eh
Sum of electronic and thermal Energies -1127.063929 Eh
Sum of electronic and thermal Enthalpies -1127.062985 Eh
Sum of electronic and thermal Free Energies -1127.122419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7692 7.6051 0.7518 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4644 -91.1060 -98.8164 -13.0362 -4.8383 -1.4295

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