GENERAL INFO

Title: 000295672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2S
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: -1254.09682684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 2.7374 0.2495 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2946 -126.3915 -128.2840 -15.9457 -2.2320 0.4292

JOB |

Energies

Energy Value Units
SCF Done: -1254.09682368 Eh
Zero-point correction 0.268631 Eh
Thermal correction to Energy 0.287936 Eh
Thermal correction to Enthalpy 0.288880 Eh
Thermal correction to Gibbs Free Energy 0.218787 Eh
Sum of electronic and zero-point Energies -1253.828192 Eh
Sum of electronic and thermal Energies -1253.808888 Eh
Sum of electronic and thermal Enthalpies -1253.807944 Eh
Sum of electronic and thermal Free Energies -1253.878037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 -2.6914 0.0160 2.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3646 -129.9881 -128.3655 9.8847 0.0166 -0.0601

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