GENERAL INFO

Title: 000052956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 5 O 4 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: -1524.98086549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2626 -2.1981 2.6575 5.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2446 -115.1123 -103.2800 7.6681 -13.0517 -4.5145

JOB |

Energies

Energy Value Units
SCF Done: -1524.98088858 Eh
Zero-point correction 0.115595 Eh
Thermal correction to Energy 0.131702 Eh
Thermal correction to Enthalpy 0.132646 Eh
Thermal correction to Gibbs Free Energy 0.069428 Eh
Sum of electronic and zero-point Energies -1524.865294 Eh
Sum of electronic and thermal Energies -1524.849186 Eh
Sum of electronic and thermal Enthalpies -1524.848242 Eh
Sum of electronic and thermal Free Energies -1524.911461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4732 0.9073 3.0386 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7725 -116.7972 -101.1422 1.5481 16.8063 -2.4413

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