GENERAL INFO

Title: 000002611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 3 O 4 S 2
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: -1994.16010707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9045 10.9186 1.1400 21.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7054 -154.7163 -162.8800 -34.4666 19.6552 -0.3629

JOB |

Energies

Energy Value Units
SCF Done: -1994.16005866 Eh
Zero-point correction 0.342146 Eh
Thermal correction to Energy 0.368134 Eh
Thermal correction to Enthalpy 0.369078 Eh
Thermal correction to Gibbs Free Energy 0.281004 Eh
Sum of electronic and zero-point Energies -1993.817913 Eh
Sum of electronic and thermal Energies -1993.791925 Eh
Sum of electronic and thermal Enthalpies -1993.790980 Eh
Sum of electronic and thermal Free Energies -1993.879054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5914 8.6788 2.0128 22.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3415 -161.9023 -163.7565 -23.2793 14.2336 2.2800

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