GENERAL INFO

Title: 000226994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3S
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: -1329.00343784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4261 6.0533 -3.1348 7.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5504 -116.6580 -132.4473 -39.3431 1.8886 11.3853

JOB |

Energies

Energy Value Units
SCF Done: -1329.00347158 Eh
Zero-point correction 0.268700 Eh
Thermal correction to Energy 0.289750 Eh
Thermal correction to Enthalpy 0.290694 Eh
Thermal correction to Gibbs Free Energy 0.215719 Eh
Sum of electronic and zero-point Energies -1328.734772 Eh
Sum of electronic and thermal Energies -1328.713722 Eh
Sum of electronic and thermal Enthalpies -1328.712778 Eh
Sum of electronic and thermal Free Energies -1328.787753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 5.8130 -3.6749 7.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3299 -116.8442 -134.6326 -37.3932 5.5574 9.4480

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