GENERAL INFO

Title: 000101968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1597.11800385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1971 -6.4636 -0.1729 6.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1383 -164.5751 -168.0704 -8.6284 4.1943 -19.7393

JOB |

Energies

Energy Value Units
SCF Done: -1597.11799355 Eh
Zero-point correction 0.362569 Eh
Thermal correction to Energy 0.389517 Eh
Thermal correction to Enthalpy 0.390461 Eh
Thermal correction to Gibbs Free Energy 0.301168 Eh
Sum of electronic and zero-point Energies -1596.755424 Eh
Sum of electronic and thermal Energies -1596.728477 Eh
Sum of electronic and thermal Enthalpies -1596.727533 Eh
Sum of electronic and thermal Free Energies -1596.816825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6534 6.1592 -1.2855 6.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9023 -171.7751 -159.2522 11.1254 -4.3690 -18.9917

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