GENERAL INFO

Title: 000112318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1842.54167741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4021 1.1137 -1.0030 11.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4580 -179.8608 -199.7662 -14.9352 -19.5192 -2.1056

JOB |

Energies

Energy Value Units
SCF Done: -1842.54166760 Eh
Zero-point correction 0.401438 Eh
Thermal correction to Energy 0.433748 Eh
Thermal correction to Enthalpy 0.434692 Eh
Thermal correction to Gibbs Free Energy 0.332627 Eh
Sum of electronic and zero-point Energies -1842.140230 Eh
Sum of electronic and thermal Energies -1842.107920 Eh
Sum of electronic and thermal Enthalpies -1842.106976 Eh
Sum of electronic and thermal Free Energies -1842.209040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3489 -1.2714 1.3543 11.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5093 -179.4894 -201.0728 13.9495 17.7798 -1.3595

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