GENERAL INFO

Title: 000280447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13FN2OS2
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: -1354.42430518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2162 0.0385 0.8554 1.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1041 -101.2116 -92.2159 3.7772 -3.9112 1.8263

JOB |

Energies

Energy Value Units
SCF Done: -1354.42430964 Eh
Zero-point correction 0.204619 Eh
Thermal correction to Energy 0.219095 Eh
Thermal correction to Enthalpy 0.220039 Eh
Thermal correction to Gibbs Free Energy 0.160445 Eh
Sum of electronic and zero-point Energies -1354.219691 Eh
Sum of electronic and thermal Energies -1354.205214 Eh
Sum of electronic and thermal Enthalpies -1354.204270 Eh
Sum of electronic and thermal Free Energies -1354.263865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2143 0.1961 0.8356 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5477 -101.8140 -91.8053 3.7783 2.4436 1.5037

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