GENERAL INFO

Title: 000272851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O4S
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: -1617.86852437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 -0.4093 2.9730 3.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0329 -177.4422 -166.4459 1.3009 -1.4097 -4.8817

JOB |

Energies

Energy Value Units
SCF Done: -1617.86826577 Eh
Zero-point correction 0.346551 Eh
Thermal correction to Energy 0.369876 Eh
Thermal correction to Enthalpy 0.370821 Eh
Thermal correction to Gibbs Free Energy 0.292772 Eh
Sum of electronic and zero-point Energies -1617.521715 Eh
Sum of electronic and thermal Energies -1617.498389 Eh
Sum of electronic and thermal Enthalpies -1617.497445 Eh
Sum of electronic and thermal Free Energies -1617.575494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 0.9114 -2.8584 3.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2310 -175.3013 -168.7418 -3.1989 0.2746 -6.2899

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