GENERAL INFO

Title: 000062249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 3 O 5 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: -1710.06395262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9820 -5.8374 -3.5864 14.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2550 -180.0752 -180.8874 -0.6989 27.1030 -2.6468

JOB |

Energies

Energy Value Units
SCF Done: -1710.06394654 Eh
Zero-point correction 0.357014 Eh
Thermal correction to Energy 0.384569 Eh
Thermal correction to Enthalpy 0.385514 Eh
Thermal correction to Gibbs Free Energy 0.296692 Eh
Sum of electronic and zero-point Energies -1709.706933 Eh
Sum of electronic and thermal Energies -1709.679377 Eh
Sum of electronic and thermal Enthalpies -1709.678433 Eh
Sum of electronic and thermal Free Energies -1709.767254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9357 -5.8292 3.7642 14.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3437 -179.7616 -181.4935 3.4979 26.6597 3.0677

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