GENERAL INFO

Title: 000081605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1304.84972148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9400 -1.1892 1.1025 15.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5006 -73.8224 -86.4646 -0.0949 -2.6896 3.1360

JOB |

Energies

Energy Value Units
SCF Done: -1304.84972136 Eh
Zero-point correction 0.141031 Eh
Thermal correction to Energy 0.156023 Eh
Thermal correction to Enthalpy 0.156967 Eh
Thermal correction to Gibbs Free Energy 0.097133 Eh
Sum of electronic and zero-point Energies -1304.708691 Eh
Sum of electronic and thermal Energies -1304.693699 Eh
Sum of electronic and thermal Enthalpies -1304.692755 Eh
Sum of electronic and thermal Free Energies -1304.752589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0094 -0.0346 0.7427 15.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7372 -73.1582 -86.9433 -1.3752 3.4556 -0.3842

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