GENERAL INFO

Title: 000227009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O3S
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: -1370.67774607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3728 6.2987 3.7286 7.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5412 -158.6282 -143.9441 -0.5860 12.4777 4.1678

JOB |

Energies

Energy Value Units
SCF Done: -1370.67766223 Eh
Zero-point correction 0.342343 Eh
Thermal correction to Energy 0.365705 Eh
Thermal correction to Enthalpy 0.366649 Eh
Thermal correction to Gibbs Free Energy 0.285460 Eh
Sum of electronic and zero-point Energies -1370.335319 Eh
Sum of electronic and thermal Energies -1370.311958 Eh
Sum of electronic and thermal Enthalpies -1370.311013 Eh
Sum of electronic and thermal Free Energies -1370.392202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3495 -5.1372 -5.3807 7.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1456 -159.0733 -140.4638 -0.6769 -17.8694 0.4417

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