GENERAL INFO

Title: 000149487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 4 S 2
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: -2126.08768647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8833 -1.3619 -2.5321 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8879 -199.6869 -196.9253 -24.0225 54.7591 10.7797

JOB |

Energies

Energy Value Units
SCF Done: -2126.08768605 Eh
Zero-point correction 0.372672 Eh
Thermal correction to Energy 0.403274 Eh
Thermal correction to Enthalpy 0.404218 Eh
Thermal correction to Gibbs Free Energy 0.307188 Eh
Sum of electronic and zero-point Energies -2125.715014 Eh
Sum of electronic and thermal Energies -2125.684412 Eh
Sum of electronic and thermal Enthalpies -2125.683468 Eh
Sum of electronic and thermal Free Energies -2125.780498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7377 1.3441 2.5873 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8091 -191.8347 -190.0580 11.3467 -49.4978 -1.2325

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