GENERAL INFO

Title: 000135421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 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: -1805.61443744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 -3.7268 2.5704 4.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6428 -183.2052 -191.9334 -40.1609 0.5036 -3.2792

JOB |

Energies

Energy Value Units
SCF Done: -1805.61434809 Eh
Zero-point correction 0.409902 Eh
Thermal correction to Energy 0.440183 Eh
Thermal correction to Enthalpy 0.441127 Eh
Thermal correction to Gibbs Free Energy 0.344744 Eh
Sum of electronic and zero-point Energies -1805.204446 Eh
Sum of electronic and thermal Energies -1805.174165 Eh
Sum of electronic and thermal Enthalpies -1805.173221 Eh
Sum of electronic and thermal Free Energies -1805.269604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5298 4.2599 1.3025 4.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3992 -185.7324 -194.1105 -44.9072 14.5492 3.7010

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