GENERAL INFO

Title: 000215636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN4O3S
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: -1482.36224138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1254 -5.5394 -2.8840 11.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2073 -159.5505 -130.1517 -5.1449 0.3456 -11.2991

JOB |

Energies

Energy Value Units
SCF Done: -1482.36221339 Eh
Zero-point correction 0.258733 Eh
Thermal correction to Energy 0.280360 Eh
Thermal correction to Enthalpy 0.281304 Eh
Thermal correction to Gibbs Free Energy 0.205519 Eh
Sum of electronic and zero-point Energies -1482.103480 Eh
Sum of electronic and thermal Energies -1482.081853 Eh
Sum of electronic and thermal Enthalpies -1482.080909 Eh
Sum of electronic and thermal Free Energies -1482.156695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3296 5.2792 -2.6371 11.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5713 -160.7656 -128.9807 -2.3959 -0.3966 9.5949

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