GENERAL INFO

Title: 000001986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1395.71752050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4192 1.4040 -1.2408 6.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1066 -93.3281 -92.2252 19.5532 -20.7241 -3.4074

JOB |

Energies

Energy Value Units
SCF Done: -1395.71751394 Eh
Zero-point correction 0.115517 Eh
Thermal correction to Energy 0.130686 Eh
Thermal correction to Enthalpy 0.131630 Eh
Thermal correction to Gibbs Free Energy 0.070308 Eh
Sum of electronic and zero-point Energies -1395.601997 Eh
Sum of electronic and thermal Energies -1395.586828 Eh
Sum of electronic and thermal Enthalpies -1395.585884 Eh
Sum of electronic and thermal Free Energies -1395.647206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4012 -1.9139 0.2845 6.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3837 -90.3266 -95.4411 -26.7828 8.3205 -2.6989

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