GENERAL INFO

Title: 000158635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 5 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: -1520.99589748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0445 0.1692 -5.3263 5.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2757 -143.1674 -152.1882 -9.5518 22.3226 -2.3047

JOB |

Energies

Energy Value Units
SCF Done: -1520.99583426 Eh
Zero-point correction 0.351718 Eh
Thermal correction to Energy 0.377623 Eh
Thermal correction to Enthalpy 0.378568 Eh
Thermal correction to Gibbs Free Energy 0.291987 Eh
Sum of electronic and zero-point Energies -1520.644116 Eh
Sum of electronic and thermal Energies -1520.618211 Eh
Sum of electronic and thermal Enthalpies -1520.617267 Eh
Sum of electronic and thermal Free Energies -1520.703847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8315 0.7567 -5.3129 5.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1769 -144.9032 -149.9405 -9.1750 -21.1050 2.1823

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