GENERAL INFO

Title: 000095768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1635.48527556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0022 -0.0025 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0620 -157.5701 -147.3613 -51.9710 6.1714 5.3444

JOB |

Energies

Energy Value Units
SCF Done: -1635.48518558 Eh
Zero-point correction 0.328385 Eh
Thermal correction to Energy 0.351012 Eh
Thermal correction to Enthalpy 0.351957 Eh
Thermal correction to Gibbs Free Energy 0.276294 Eh
Sum of electronic and zero-point Energies -1635.156801 Eh
Sum of electronic and thermal Energies -1635.134173 Eh
Sum of electronic and thermal Enthalpies -1635.133229 Eh
Sum of electronic and thermal Free Energies -1635.208892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0024 0.0022 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2515 -162.8041 -148.9362 52.2169 12.6261 -7.2816

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