GENERAL INFO

Title: 000195215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 4 S 1
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: -1407.94640969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1174 -1.3067 6.2442 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3433 -146.4055 -153.4851 3.2488 0.2935 -4.2215

JOB |

Energies

Energy Value Units
SCF Done: -1407.94639390 Eh
Zero-point correction 0.345081 Eh
Thermal correction to Energy 0.367588 Eh
Thermal correction to Enthalpy 0.368532 Eh
Thermal correction to Gibbs Free Energy 0.290973 Eh
Sum of electronic and zero-point Energies -1407.601313 Eh
Sum of electronic and thermal Energies -1407.578806 Eh
Sum of electronic and thermal Enthalpies -1407.577862 Eh
Sum of electronic and thermal Free Energies -1407.655421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 -6.3436 0.6046 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4927 -149.8161 -147.9201 -3.3303 2.2670 -3.1277

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