GENERAL INFO

Title: 000113403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 4 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: -1563.59777644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6148 -2.8046 -5.3721 6.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9933 -169.7862 -160.2254 -11.8543 -21.6435 -18.1183

JOB |

Energies

Energy Value Units
SCF Done: -1563.59778317 Eh
Zero-point correction 0.347459 Eh
Thermal correction to Energy 0.373059 Eh
Thermal correction to Enthalpy 0.374003 Eh
Thermal correction to Gibbs Free Energy 0.292114 Eh
Sum of electronic and zero-point Energies -1563.250324 Eh
Sum of electronic and thermal Energies -1563.224724 Eh
Sum of electronic and thermal Enthalpies -1563.223780 Eh
Sum of electronic and thermal Free Energies -1563.305669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7606 2.2497 5.1628 6.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7861 -161.8370 -158.3903 -16.1972 -9.4762 -24.1982

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