GENERAL INFO

Title: 000279533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20FN7O3S
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: -1802.81879789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2410 6.0254 -2.9031 8.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.6072 -169.0871 -185.3013 -23.8378 -2.0317 -1.5159

JOB |

Energies

Energy Value Units
SCF Done: -1802.81885437 Eh
Zero-point correction 0.373747 Eh
Thermal correction to Energy 0.403321 Eh
Thermal correction to Enthalpy 0.404266 Eh
Thermal correction to Gibbs Free Energy 0.309704 Eh
Sum of electronic and zero-point Energies -1802.445108 Eh
Sum of electronic and thermal Energies -1802.415533 Eh
Sum of electronic and thermal Enthalpies -1802.414589 Eh
Sum of electronic and thermal Free Energies -1802.509150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2908 6.1285 -2.5785 8.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1352 -168.3277 -185.2691 -20.1781 -4.2011 -0.7560

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