GENERAL INFO

Title: 000109820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 N 4 O 5 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: -1838.95984530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5112 -2.2634 3.6595 6.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6276 -206.4041 -191.5839 52.6807 -11.2868 -3.5407

JOB |

Energies

Energy Value Units
SCF Done: -1838.95990431 Eh
Zero-point correction 0.339732 Eh
Thermal correction to Energy 0.367504 Eh
Thermal correction to Enthalpy 0.368448 Eh
Thermal correction to Gibbs Free Energy 0.277945 Eh
Sum of electronic and zero-point Energies -1838.620173 Eh
Sum of electronic and thermal Energies -1838.592401 Eh
Sum of electronic and thermal Enthalpies -1838.591457 Eh
Sum of electronic and thermal Free Energies -1838.681959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1058 -2.4466 -2.6105 6.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3629 -178.6775 -196.1199 -46.9860 10.2412 4.1847

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