GENERAL INFO

Title: 000270103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4S
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: -1543.99406030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8230 -1.9009 -4.3082 6.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8686 -147.4296 -164.8010 23.4907 4.8210 -4.5497

JOB |

Energies

Energy Value Units
SCF Done: -1543.99399049 Eh
Zero-point correction 0.379488 Eh
Thermal correction to Energy 0.404233 Eh
Thermal correction to Enthalpy 0.405177 Eh
Thermal correction to Gibbs Free Energy 0.320479 Eh
Sum of electronic and zero-point Energies -1543.614503 Eh
Sum of electronic and thermal Energies -1543.589757 Eh
Sum of electronic and thermal Enthalpies -1543.588813 Eh
Sum of electronic and thermal Free Energies -1543.673511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8040 3.8813 2.7014 6.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3604 -157.2589 -158.1577 -23.0835 7.4227 -6.4249

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