GENERAL INFO

Title: 000113304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 1 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: -1709.47922843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -6.6085 -0.0032 6.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4194 -105.0931 -150.2946 -0.0450 11.0333 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -1709.47921219 Eh
Zero-point correction 0.313542 Eh
Thermal correction to Energy 0.337484 Eh
Thermal correction to Enthalpy 0.338428 Eh
Thermal correction to Gibbs Free Energy 0.253536 Eh
Sum of electronic and zero-point Energies -1709.165670 Eh
Sum of electronic and thermal Energies -1709.141729 Eh
Sum of electronic and thermal Enthalpies -1709.140784 Eh
Sum of electronic and thermal Free Energies -1709.225676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 6.6079 0.0022 6.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0210 -107.5495 -151.6929 -0.0339 -10.4302 0.0859

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