GENERAL INFO

Title: 000112858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 6 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: -1803.51886219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1306 -2.3569 -3.4756 15.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3558 -178.1035 -182.3237 0.2685 -21.1412 -14.9755

JOB |

Energies

Energy Value Units
SCF Done: -1803.51878310 Eh
Zero-point correction 0.391093 Eh
Thermal correction to Energy 0.421217 Eh
Thermal correction to Enthalpy 0.422161 Eh
Thermal correction to Gibbs Free Energy 0.325065 Eh
Sum of electronic and zero-point Energies -1803.127690 Eh
Sum of electronic and thermal Energies -1803.097566 Eh
Sum of electronic and thermal Enthalpies -1803.096622 Eh
Sum of electronic and thermal Free Energies -1803.193718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1761 -1.7951 3.6135 15.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0472 -175.6716 -184.1382 -5.6459 -20.9412 13.4724

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