GENERAL INFO

Title: 000190534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 2 N 6 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: -1314.52699474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6369 7.1572 1.3640 8.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5395 -118.0483 -124.3121 -10.1186 -8.2908 2.7001

JOB |

Energies

Energy Value Units
SCF Done: -1314.52696946 Eh
Zero-point correction 0.245315 Eh
Thermal correction to Energy 0.265986 Eh
Thermal correction to Enthalpy 0.266930 Eh
Thermal correction to Gibbs Free Energy 0.193949 Eh
Sum of electronic and zero-point Energies -1314.281655 Eh
Sum of electronic and thermal Energies -1314.260984 Eh
Sum of electronic and thermal Enthalpies -1314.260040 Eh
Sum of electronic and thermal Free Energies -1314.333021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9456 -6.9313 -1.6441 8.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8439 -114.3544 -125.2290 10.2106 7.3633 2.5454

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