GENERAL INFO

Title: 000138840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 N 1 O 3 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: -977.028365665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 0.3767 -0.5424 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0793 -53.6100 -53.1402 0.0444 -0.4166 -0.8256

JOB |

Energies

Energy Value Units
SCF Done: -977.028318928 Eh
Zero-point correction 0.017927 Eh
Thermal correction to Energy 0.027507 Eh
Thermal correction to Enthalpy 0.028451 Eh
Thermal correction to Gibbs Free Energy -0.020257 Eh
Sum of electronic and zero-point Energies -977.010392 Eh
Sum of electronic and thermal Energies -977.000812 Eh
Sum of electronic and thermal Enthalpies -976.999868 Eh
Sum of electronic and thermal Free Energies -977.048576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9209 0.0943 -0.6228 1.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2731 -54.2143 -52.5688 -0.1259 -0.3211 -0.2451

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