GENERAL INFO

Title: 000217037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2S
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: -1235.42704451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 -0.3235 3.3470 4.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4437 -107.8281 -128.7704 -12.1393 3.9171 5.7836

JOB |

Energies

Energy Value Units
SCF Done: -1235.42697752 Eh
Zero-point correction 0.316210 Eh
Thermal correction to Energy 0.336312 Eh
Thermal correction to Enthalpy 0.337257 Eh
Thermal correction to Gibbs Free Energy 0.266649 Eh
Sum of electronic and zero-point Energies -1235.110767 Eh
Sum of electronic and thermal Energies -1235.090665 Eh
Sum of electronic and thermal Enthalpies -1235.089721 Eh
Sum of electronic and thermal Free Energies -1235.160329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7892 -1.7309 -2.6587 4.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4228 -119.2595 -126.1806 15.8430 -0.2123 -5.8880

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