GENERAL INFO

Title: 000192728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1522.19682287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7082 5.0206 0.6688 5.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4985 -162.4541 -166.9004 -16.8183 -10.7317 4.4512

JOB |

Energies

Energy Value Units
SCF Done: -1522.19675269 Eh
Zero-point correction 0.371712 Eh
Thermal correction to Energy 0.398500 Eh
Thermal correction to Enthalpy 0.399444 Eh
Thermal correction to Gibbs Free Energy 0.309490 Eh
Sum of electronic and zero-point Energies -1521.825041 Eh
Sum of electronic and thermal Energies -1521.798253 Eh
Sum of electronic and thermal Enthalpies -1521.797309 Eh
Sum of electronic and thermal Free Energies -1521.887263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5834 -4.4569 -0.5289 5.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4450 -162.8961 -163.5858 9.4234 19.0702 5.6227

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