GENERAL INFO

Title: 000198492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -1632.42913001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3900 -0.0041 2.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5266 -132.1828 -137.6680 0.0831 -13.9055 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1632.42916519 Eh
Zero-point correction 0.296706 Eh
Thermal correction to Energy 0.318554 Eh
Thermal correction to Enthalpy 0.319499 Eh
Thermal correction to Gibbs Free Energy 0.242057 Eh
Sum of electronic and zero-point Energies -1632.132459 Eh
Sum of electronic and thermal Energies -1632.110611 Eh
Sum of electronic and thermal Enthalpies -1632.109667 Eh
Sum of electronic and thermal Free Energies -1632.187108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0018 2.3890 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4820 -134.7081 -133.7647 -22.2756 0.0085 0.0016

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