GENERAL INFO

Title: 000140008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 N 1 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: -751.714595346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0015 1.1797 1.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2084 -35.1914 -37.0811 -0.0040 0.0045 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -751.714589948 Eh
Zero-point correction 0.009227 Eh
Thermal correction to Energy 0.015139 Eh
Thermal correction to Enthalpy 0.016084 Eh
Thermal correction to Gibbs Free Energy -0.020433 Eh
Sum of electronic and zero-point Energies -751.705363 Eh
Sum of electronic and thermal Energies -751.699451 Eh
Sum of electronic and thermal Enthalpies -751.698506 Eh
Sum of electronic and thermal Free Energies -751.735023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -0.0095 0.0012 1.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0047 -35.2094 -35.1905 -0.0094 -0.0003 -0.0002

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