GENERAL INFO

Title: 000129924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3 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: -1750.36719077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4489 7.4429 6.9311 11.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7160 -166.3554 -187.8888 11.4860 15.1531 -5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1750.36718970 Eh
Zero-point correction 0.394543 Eh
Thermal correction to Energy 0.422256 Eh
Thermal correction to Enthalpy 0.423201 Eh
Thermal correction to Gibbs Free Energy 0.333240 Eh
Sum of electronic and zero-point Energies -1749.972647 Eh
Sum of electronic and thermal Energies -1749.944933 Eh
Sum of electronic and thermal Enthalpies -1749.943989 Eh
Sum of electronic and thermal Free Energies -1750.033950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1809 -5.7254 6.2358 11.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1231 -163.7274 -188.0648 -4.4497 -15.5169 1.5754

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