GENERAL INFO

Title: 000285623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179156
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: -1329.07582571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7101 -6.8445 0.4665 7.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4472 -120.7187 -127.6691 -38.0368 -11.2433 5.1794

JOB |

Energies

Energy Value Units
SCF Done: -1329.07585245 Eh
Zero-point correction 0.271809 Eh
Thermal correction to Energy 0.292408 Eh
Thermal correction to Enthalpy 0.293353 Eh
Thermal correction to Gibbs Free Energy 0.218541 Eh
Sum of electronic and zero-point Energies -1328.804044 Eh
Sum of electronic and thermal Energies -1328.783444 Eh
Sum of electronic and thermal Enthalpies -1328.782500 Eh
Sum of electronic and thermal Free Energies -1328.857312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 6.7092 1.6007 7.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1663 -120.6862 -130.2494 -37.8909 2.6305 -1.1606

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