GENERAL INFO

Title: 000003595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 3 O 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1598.89328981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3061 8.8583 9.0184 19.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6491 -192.0870 -196.6256 26.7852 35.0767 -12.1103

JOB |

Energies

Energy Value Units
SCF Done: -1598.89318584 Eh
Zero-point correction 0.381008 Eh
Thermal correction to Energy 0.407281 Eh
Thermal correction to Enthalpy 0.408225 Eh
Thermal correction to Gibbs Free Energy 0.322705 Eh
Sum of electronic and zero-point Energies -1598.512178 Eh
Sum of electronic and thermal Energies -1598.485905 Eh
Sum of electronic and thermal Enthalpies -1598.484961 Eh
Sum of electronic and thermal Free Energies -1598.570481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4727 9.5818 5.8221 18.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5602 -194.0712 -185.6316 28.4048 22.7552 -7.1886

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