GENERAL INFO

Title: 000132059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 5 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: -1670.31274700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5669 2.6225 -3.3239 6.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6408 -213.9762 -168.8080 28.3521 7.2250 8.1629

JOB |

Energies

Energy Value Units
SCF Done: -1670.31272053 Eh
Zero-point correction 0.381705 Eh
Thermal correction to Energy 0.408931 Eh
Thermal correction to Enthalpy 0.409875 Eh
Thermal correction to Gibbs Free Energy 0.321018 Eh
Sum of electronic and zero-point Energies -1669.931015 Eh
Sum of electronic and thermal Energies -1669.903790 Eh
Sum of electronic and thermal Enthalpies -1669.902845 Eh
Sum of electronic and thermal Free Energies -1669.991702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1099 1.5589 3.2008 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1792 -200.6659 -170.5753 -37.2279 3.1295 -9.2888

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