GENERAL INFO

Title: 000095108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 1 N 4 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: -1178.51932026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5765 -3.1355 -0.0002 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0815 -100.1247 -103.7584 19.2484 -0.0015 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1178.51932031 Eh
Zero-point correction 0.191728 Eh
Thermal correction to Energy 0.206552 Eh
Thermal correction to Enthalpy 0.207497 Eh
Thermal correction to Gibbs Free Energy 0.146224 Eh
Sum of electronic and zero-point Energies -1178.327592 Eh
Sum of electronic and thermal Energies -1178.312768 Eh
Sum of electronic and thermal Enthalpies -1178.311824 Eh
Sum of electronic and thermal Free Energies -1178.373096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5738 -3.1377 0.0002 4.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4691 -100.5151 -103.7584 -19.6956 -0.0014 -0.0006

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