GENERAL INFO

Title: 000126125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 1 N 5 O 3 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: -1502.07807420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5348 -2.1371 0.7779 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8872 -107.5142 -154.6893 -0.8377 -2.5970 9.8134

JOB |

Energies

Energy Value Units
SCF Done: -1502.07798921 Eh
Zero-point correction 0.316879 Eh
Thermal correction to Energy 0.339318 Eh
Thermal correction to Enthalpy 0.340262 Eh
Thermal correction to Gibbs Free Energy 0.262668 Eh
Sum of electronic and zero-point Energies -1501.761110 Eh
Sum of electronic and thermal Energies -1501.738671 Eh
Sum of electronic and thermal Enthalpies -1501.737727 Eh
Sum of electronic and thermal Free Energies -1501.815321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5473 0.5725 -0.8417 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5865 -121.1875 -155.0147 13.9927 8.0380 5.5794

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