GENERAL INFO

Title: 000295724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12FN3OS
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: -1200.77895533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5956 3.3464 -0.2599 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3217 -98.6228 -112.4318 11.8196 -0.3683 -1.5733

JOB |

Energies

Energy Value Units
SCF Done: -1200.77898351 Eh
Zero-point correction 0.223163 Eh
Thermal correction to Energy 0.239939 Eh
Thermal correction to Enthalpy 0.240883 Eh
Thermal correction to Gibbs Free Energy 0.177697 Eh
Sum of electronic and zero-point Energies -1200.555821 Eh
Sum of electronic and thermal Energies -1200.539045 Eh
Sum of electronic and thermal Enthalpies -1200.538101 Eh
Sum of electronic and thermal Free Energies -1200.601287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 3.3599 0.5306 3.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4706 -96.0481 -112.1946 -7.3427 0.1655 2.7475

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