GENERAL INFO

Title: 000121611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1592.01903928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -4.0654 0.0273 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0651 -120.9343 -129.5488 17.1231 -0.2275 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -1592.01903909 Eh
Zero-point correction 0.256821 Eh
Thermal correction to Energy 0.276804 Eh
Thermal correction to Enthalpy 0.277748 Eh
Thermal correction to Gibbs Free Energy 0.206301 Eh
Sum of electronic and zero-point Energies -1591.762218 Eh
Sum of electronic and thermal Energies -1591.742235 Eh
Sum of electronic and thermal Enthalpies -1591.741291 Eh
Sum of electronic and thermal Free Energies -1591.812738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 4.0656 0.0086 4.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9885 -119.2618 -129.5478 16.3660 0.1523 -0.0613

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