GENERAL INFO

Title: 000190509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 F 2 N 5 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: -1261.66119213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 6.7095 -0.2568 6.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3589 -126.4082 -117.8255 -4.8237 0.1898 0.3546

JOB |

Energies

Energy Value Units
SCF Done: -1261.66117237 Eh
Zero-point correction 0.275930 Eh
Thermal correction to Energy 0.296429 Eh
Thermal correction to Enthalpy 0.297373 Eh
Thermal correction to Gibbs Free Energy 0.222664 Eh
Sum of electronic and zero-point Energies -1261.385242 Eh
Sum of electronic and thermal Energies -1261.364743 Eh
Sum of electronic and thermal Enthalpies -1261.363799 Eh
Sum of electronic and thermal Free Energies -1261.438509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5451 -6.7189 0.0220 6.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3098 -123.7325 -117.8103 4.5677 0.1660 0.1121

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