GENERAL INFO

Title: 000295753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O3S
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: -1407.73776454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2622 4.6447 0.2998 5.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1865 -128.9116 -145.7788 -15.4250 2.2284 -2.9778

JOB |

Energies

Energy Value Units
SCF Done: -1407.73776141 Eh
Zero-point correction 0.327782 Eh
Thermal correction to Energy 0.351289 Eh
Thermal correction to Enthalpy 0.352233 Eh
Thermal correction to Gibbs Free Energy 0.272258 Eh
Sum of electronic and zero-point Energies -1407.409980 Eh
Sum of electronic and thermal Energies -1407.386472 Eh
Sum of electronic and thermal Enthalpies -1407.385528 Eh
Sum of electronic and thermal Free Energies -1407.465503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8198 1.8732 0.1887 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7577 -124.7056 -146.0779 14.2894 0.7480 0.4063

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