GENERAL INFO

Title: 000109719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1748.19090104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1487 1.3453 -0.4576 1.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5763 -185.6028 -187.6715 35.7981 -14.0245 5.9459

JOB |

Energies

Energy Value Units
SCF Done: -1748.19090989 Eh
Zero-point correction 0.363943 Eh
Thermal correction to Energy 0.392756 Eh
Thermal correction to Enthalpy 0.393701 Eh
Thermal correction to Gibbs Free Energy 0.301212 Eh
Sum of electronic and zero-point Energies -1747.826967 Eh
Sum of electronic and thermal Energies -1747.798154 Eh
Sum of electronic and thermal Enthalpies -1747.797209 Eh
Sum of electronic and thermal Free Energies -1747.889698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1601 1.2775 -0.6194 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1473 -183.9092 -189.0941 34.5934 -18.2310 5.4342

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