GENERAL INFO

Title: 000153406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 7 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: -1788.04898114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1051 4.0764 2.8883 5.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8538 -173.6235 -191.2452 -6.3695 -13.5452 -3.5254

JOB |

Energies

Energy Value Units
SCF Done: -1788.04885999 Eh
Zero-point correction 0.422856 Eh
Thermal correction to Energy 0.453343 Eh
Thermal correction to Enthalpy 0.454287 Eh
Thermal correction to Gibbs Free Energy 0.354756 Eh
Sum of electronic and zero-point Energies -1787.626004 Eh
Sum of electronic and thermal Energies -1787.595517 Eh
Sum of electronic and thermal Enthalpies -1787.594573 Eh
Sum of electronic and thermal Free Energies -1787.694104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6094 -3.1805 3.0424 5.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4090 -176.6470 -189.3652 0.7831 12.5624 9.7507

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