GENERAL INFO

Title: 000190511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116369
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: -1261.66313754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0185 6.1702 -0.0218 6.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6065 -123.9485 -117.3080 6.0178 2.7803 1.9449

JOB |

Energies

Energy Value Units
SCF Done: -1261.66310554 Eh
Zero-point correction 0.275549 Eh
Thermal correction to Energy 0.295043 Eh
Thermal correction to Enthalpy 0.295987 Eh
Thermal correction to Gibbs Free Energy 0.224625 Eh
Sum of electronic and zero-point Energies -1261.387556 Eh
Sum of electronic and thermal Energies -1261.368063 Eh
Sum of electronic and thermal Enthalpies -1261.367119 Eh
Sum of electronic and thermal Free Energies -1261.438481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1541 -6.1046 -0.4921 6.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4627 -121.0681 -117.1413 -5.5589 -2.7040 1.5921

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