GENERAL INFO

Title: 000155115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 N 1 O 2 S 2
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: -1687.78455809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1736 0.9367 -3.3466 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1092 -122.7807 -127.8836 -12.2679 19.4520 -8.6855

JOB |

Energies

Energy Value Units
SCF Done: -1687.78450615 Eh
Zero-point correction 0.207346 Eh
Thermal correction to Energy 0.227944 Eh
Thermal correction to Enthalpy 0.228888 Eh
Thermal correction to Gibbs Free Energy 0.154660 Eh
Sum of electronic and zero-point Energies -1687.577160 Eh
Sum of electronic and thermal Energies -1687.556562 Eh
Sum of electronic and thermal Enthalpies -1687.555618 Eh
Sum of electronic and thermal Free Energies -1687.629846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8282 -1.3191 -3.5236 4.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4665 -126.7761 -128.5668 -9.5663 -18.0434 4.3361

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