GENERAL INFO

Title: 000190520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116360
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: -1261.66854313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0066 6.1420 0.3410 6.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3291 -120.7891 -118.1208 -11.7095 1.0541 -1.0104

JOB |

Energies

Energy Value Units
SCF Done: -1261.66852028 Eh
Zero-point correction 0.274970 Eh
Thermal correction to Energy 0.295348 Eh
Thermal correction to Enthalpy 0.296292 Eh
Thermal correction to Gibbs Free Energy 0.223192 Eh
Sum of electronic and zero-point Energies -1261.393551 Eh
Sum of electronic and thermal Energies -1261.373172 Eh
Sum of electronic and thermal Enthalpies -1261.372228 Eh
Sum of electronic and thermal Free Energies -1261.445328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3449 -6.0305 0.0644 6.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1835 -117.0892 -118.0588 11.8596 -1.4204 -0.6661

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