GENERAL INFO

Title: 000044659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 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: -1383.36067058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2176 -0.2100 -1.8384 11.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5265 -84.2094 -101.8165 -18.8537 1.2328 4.4639

JOB |

Energies

Energy Value Units
SCF Done: -1383.36063678 Eh
Zero-point correction 0.193953 Eh
Thermal correction to Energy 0.212483 Eh
Thermal correction to Enthalpy 0.213427 Eh
Thermal correction to Gibbs Free Energy 0.145973 Eh
Sum of electronic and zero-point Energies -1383.166684 Eh
Sum of electronic and thermal Energies -1383.148154 Eh
Sum of electronic and thermal Enthalpies -1383.147210 Eh
Sum of electronic and thermal Free Energies -1383.214663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2716 -1.3880 0.5436 11.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1754 -83.6960 -98.0765 -18.3938 -3.3399 6.1367

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