GENERAL INFO

Title: 000113244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 O 2 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: -1953.85767533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1165 -4.3588 4.6567 11.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3689 -190.0982 -182.6146 34.3335 41.7264 -0.6633

JOB |

Energies

Energy Value Units
SCF Done: -1953.85759264 Eh
Zero-point correction 0.348024 Eh
Thermal correction to Energy 0.375130 Eh
Thermal correction to Enthalpy 0.376074 Eh
Thermal correction to Gibbs Free Energy 0.287660 Eh
Sum of electronic and zero-point Energies -1953.509569 Eh
Sum of electronic and thermal Energies -1953.482463 Eh
Sum of electronic and thermal Enthalpies -1953.481519 Eh
Sum of electronic and thermal Free Energies -1953.569933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3424 -3.4519 4.9180 11.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1273 -190.7232 -179.7586 42.1121 32.1732 2.5487

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