GENERAL INFO

Title: 000001371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 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: -1748.29956696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3560 10.9198 -1.4990 11.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0551 -161.1418 -191.7724 -10.3336 14.1717 -21.0689

JOB |

Energies

Energy Value Units
SCF Done: -1748.29963914 Eh
Zero-point correction 0.378448 Eh
Thermal correction to Energy 0.406642 Eh
Thermal correction to Enthalpy 0.407586 Eh
Thermal correction to Gibbs Free Energy 0.314464 Eh
Sum of electronic and zero-point Energies -1747.921191 Eh
Sum of electronic and thermal Energies -1747.892998 Eh
Sum of electronic and thermal Enthalpies -1747.892053 Eh
Sum of electronic and thermal Free Energies -1747.985175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4402 -9.9982 -1.9103 11.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1380 -175.9810 -195.0574 -9.4289 -19.1709 12.2390

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