GENERAL INFO

Title: 000070676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1694.99286013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3581 6.8382 -4.1430 9.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9639 -190.3117 -174.3947 20.4714 -16.6145 -1.4447

JOB |

Energies

Energy Value Units
SCF Done: -1694.99285580 Eh
Zero-point correction 0.377579 Eh
Thermal correction to Energy 0.403742 Eh
Thermal correction to Enthalpy 0.404686 Eh
Thermal correction to Gibbs Free Energy 0.318037 Eh
Sum of electronic and zero-point Energies -1694.615277 Eh
Sum of electronic and thermal Energies -1694.589114 Eh
Sum of electronic and thermal Enthalpies -1694.588170 Eh
Sum of electronic and thermal Free Energies -1694.674819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6979 6.7242 3.9540 9.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0463 -186.4056 -174.9996 -20.1194 -14.8206 3.0472

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