GENERAL INFO

Title: 000157619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94946
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: -1788.04234247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3205 -2.0243 1.0256 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3813 -168.6150 -176.6604 -8.8246 -18.6998 7.4508

JOB |

Energies

Energy Value Units
SCF Done: -1788.04225466 Eh
Zero-point correction 0.422479 Eh
Thermal correction to Energy 0.453126 Eh
Thermal correction to Enthalpy 0.454071 Eh
Thermal correction to Gibbs Free Energy 0.354410 Eh
Sum of electronic and zero-point Energies -1787.619775 Eh
Sum of electronic and thermal Energies -1787.589128 Eh
Sum of electronic and thermal Enthalpies -1787.588184 Eh
Sum of electronic and thermal Free Energies -1787.687845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2377 -2.2066 -0.8133 3.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9042 -171.0959 -175.7470 8.7041 -20.1795 -7.1164

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