GENERAL INFO

Title: 000174682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 4 O 3 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: -1692.36949426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3523 -2.4810 1.1979 5.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9156 -174.3853 -178.9550 -10.2264 10.9846 -6.4040

JOB |

Energies

Energy Value Units
SCF Done: -1692.36941258 Eh
Zero-point correction 0.399780 Eh
Thermal correction to Energy 0.428260 Eh
Thermal correction to Enthalpy 0.429204 Eh
Thermal correction to Gibbs Free Energy 0.336532 Eh
Sum of electronic and zero-point Energies -1691.969633 Eh
Sum of electronic and thermal Energies -1691.941152 Eh
Sum of electronic and thermal Enthalpies -1691.940208 Eh
Sum of electronic and thermal Free Energies -1692.032881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8903 -3.0318 1.4889 5.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9174 -179.1337 -179.5247 -17.9791 14.2511 -4.0671

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