GENERAL INFO

Title: 000296290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O5S
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: -1479.32028638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 -2.6859 -2.0044 3.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9739 -158.2029 -120.5185 -8.4596 13.7529 -5.6845

JOB |

Energies

Energy Value Units
SCF Done: -1479.32023410 Eh
Zero-point correction 0.276053 Eh
Thermal correction to Energy 0.299596 Eh
Thermal correction to Enthalpy 0.300540 Eh
Thermal correction to Gibbs Free Energy 0.220337 Eh
Sum of electronic and zero-point Energies -1479.044181 Eh
Sum of electronic and thermal Energies -1479.020638 Eh
Sum of electronic and thermal Enthalpies -1479.019694 Eh
Sum of electronic and thermal Free Energies -1479.099897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -3.3517 0.0541 3.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1729 -150.0563 -145.0872 -8.4732 19.4022 -14.3066

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