GENERAL INFO

Title: 000038127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 7 O 1 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: -1629.58454865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3866 -2.6296 0.1958 7.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5817 -199.1784 -167.7868 -36.5986 3.4840 -10.1181

JOB |

Energies

Energy Value Units
SCF Done: -1629.58450403 Eh
Zero-point correction 0.387999 Eh
Thermal correction to Energy 0.413967 Eh
Thermal correction to Enthalpy 0.414911 Eh
Thermal correction to Gibbs Free Energy 0.327528 Eh
Sum of electronic and zero-point Energies -1629.196505 Eh
Sum of electronic and thermal Energies -1629.170537 Eh
Sum of electronic and thermal Enthalpies -1629.169593 Eh
Sum of electronic and thermal Free Energies -1629.256976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8074 -3.7265 -1.1340 7.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5975 -179.0229 -172.8186 -40.7847 -8.9169 -10.8342

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