GENERAL INFO

Title: 000258542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10FNS
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: -862.832203191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7459 0.4895 1.3942 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1691 -63.9432 -77.4342 -1.8870 -6.8608 -1.3960

JOB |

Energies

Energy Value Units
SCF Done: -862.832181217 Eh
Zero-point correction 0.161510 Eh
Thermal correction to Energy 0.172674 Eh
Thermal correction to Enthalpy 0.173618 Eh
Thermal correction to Gibbs Free Energy 0.123413 Eh
Sum of electronic and zero-point Energies -862.670672 Eh
Sum of electronic and thermal Energies -862.659508 Eh
Sum of electronic and thermal Enthalpies -862.658563 Eh
Sum of electronic and thermal Free Energies -862.708768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6638 0.8247 1.5078 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8750 -63.9438 -76.5938 -1.8499 -6.2257 -1.9356

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