GENERAL INFO

Title: 000159459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 3 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: -1552.72929623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1255 0.0588 0.3541 4.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8201 -126.4701 -128.0321 25.7681 14.2037 -2.9688

JOB |

Energies

Energy Value Units
SCF Done: -1552.72931046 Eh
Zero-point correction 0.226047 Eh
Thermal correction to Energy 0.246561 Eh
Thermal correction to Enthalpy 0.247505 Eh
Thermal correction to Gibbs Free Energy 0.173813 Eh
Sum of electronic and zero-point Energies -1552.503263 Eh
Sum of electronic and thermal Energies -1552.482749 Eh
Sum of electronic and thermal Enthalpies -1552.481805 Eh
Sum of electronic and thermal Free Energies -1552.555498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0912 -0.4347 -0.4789 4.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3175 -127.7279 -125.0052 -29.8924 1.7947 -0.1421

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