GENERAL INFO

Title: 000147828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 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: -1673.55951784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4205 -1.9488 1.3189 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4234 -132.3608 -157.2341 -9.5571 1.2456 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -1673.55948504 Eh
Zero-point correction 0.338011 Eh
Thermal correction to Energy 0.361393 Eh
Thermal correction to Enthalpy 0.362338 Eh
Thermal correction to Gibbs Free Energy 0.281418 Eh
Sum of electronic and zero-point Energies -1673.221474 Eh
Sum of electronic and thermal Energies -1673.198092 Eh
Sum of electronic and thermal Enthalpies -1673.197147 Eh
Sum of electronic and thermal Free Energies -1673.278067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 2.1578 1.2745 2.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6915 -134.5475 -157.3572 -8.3058 -1.4778 -0.8146

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