GENERAL INFO

Title: 000105382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 O 6 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: -1860.22896853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4534 7.3767 -1.5876 9.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3074 -214.6681 -195.6868 8.7458 -12.3752 5.5995

JOB |

Energies

Energy Value Units
SCF Done: -1860.22897126 Eh
Zero-point correction 0.354031 Eh
Thermal correction to Energy 0.380701 Eh
Thermal correction to Enthalpy 0.381645 Eh
Thermal correction to Gibbs Free Energy 0.297435 Eh
Sum of electronic and zero-point Energies -1859.874940 Eh
Sum of electronic and thermal Energies -1859.848270 Eh
Sum of electronic and thermal Enthalpies -1859.847326 Eh
Sum of electronic and thermal Free Energies -1859.931536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5190 -7.6845 2.6840 9.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9320 -206.3995 -198.4178 -17.3047 13.1516 6.4652

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