GENERAL INFO

Title: 000271595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O5S
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: -1746.99056495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3633 3.1760 -0.7448 6.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2946 -180.3395 -183.4484 5.5120 -0.5714 4.5489

JOB |

Energies

Energy Value Units
SCF Done: -1746.99057615 Eh
Zero-point correction 0.342855 Eh
Thermal correction to Energy 0.369569 Eh
Thermal correction to Enthalpy 0.370513 Eh
Thermal correction to Gibbs Free Energy 0.285443 Eh
Sum of electronic and zero-point Energies -1746.647722 Eh
Sum of electronic and thermal Energies -1746.621007 Eh
Sum of electronic and thermal Enthalpies -1746.620063 Eh
Sum of electronic and thermal Free Energies -1746.705133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3113 -3.2467 0.8099 6.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8140 -178.6140 -183.4422 -7.1373 1.1641 4.2868

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