GENERAL INFO

Title: 000097553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 F 1 N 3 O 2 S 2
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: -1483.58553076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 -0.3104 -2.1684 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3129 -117.5333 -104.3524 4.6995 0.3385 0.3162

JOB |

Energies

Energy Value Units
SCF Done: -1483.58551434 Eh
Zero-point correction 0.200681 Eh
Thermal correction to Energy 0.216692 Eh
Thermal correction to Enthalpy 0.217636 Eh
Thermal correction to Gibbs Free Energy 0.154632 Eh
Sum of electronic and zero-point Energies -1483.384834 Eh
Sum of electronic and thermal Energies -1483.368823 Eh
Sum of electronic and thermal Enthalpies -1483.367878 Eh
Sum of electronic and thermal Free Energies -1483.430882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4737 0.1972 2.2022 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7664 -116.4645 -104.4701 -5.7280 1.4177 2.9172

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