GENERAL INFO

Title: 000265166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4S
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: -1406.56189567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3902 -2.7843 -1.3188 6.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7538 -144.4466 -138.3008 0.8606 -13.0912 -2.5227

JOB |

Energies

Energy Value Units
SCF Done: -1406.56179408 Eh
Zero-point correction 0.321328 Eh
Thermal correction to Energy 0.342201 Eh
Thermal correction to Enthalpy 0.343145 Eh
Thermal correction to Gibbs Free Energy 0.267793 Eh
Sum of electronic and zero-point Energies -1406.240466 Eh
Sum of electronic and thermal Energies -1406.219593 Eh
Sum of electronic and thermal Enthalpies -1406.218649 Eh
Sum of electronic and thermal Free Energies -1406.294001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2727 -3.2778 0.0452 6.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9906 -146.1656 -137.4598 6.1935 -12.2130 -0.2635

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