GENERAL INFO

Title: 000040549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 1 N 1 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: -1128.03716411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2143 -2.1711 0.0000 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5486 -97.6060 -115.3309 -2.7227 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1128.03716754 Eh
Zero-point correction 0.183386 Eh
Thermal correction to Energy 0.196419 Eh
Thermal correction to Enthalpy 0.197363 Eh
Thermal correction to Gibbs Free Energy 0.143611 Eh
Sum of electronic and zero-point Energies -1127.853782 Eh
Sum of electronic and thermal Energies -1127.840749 Eh
Sum of electronic and thermal Enthalpies -1127.839805 Eh
Sum of electronic and thermal Free Energies -1127.893557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1602 2.2004 0.0000 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3099 -98.1957 -115.3308 -2.6578 -0.0001 -0.0010

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