GENERAL INFO

Title: 000035036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 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: -1209.77605163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5833 -0.0003 -0.0018 0.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3164 -86.9026 -81.9428 -0.0074 -0.0016 0.5606

JOB |

Energies

Energy Value Units
SCF Done: -1209.77605526 Eh
Zero-point correction 0.136050 Eh
Thermal correction to Energy 0.148487 Eh
Thermal correction to Enthalpy 0.149431 Eh
Thermal correction to Gibbs Free Energy 0.096363 Eh
Sum of electronic and zero-point Energies -1209.640005 Eh
Sum of electronic and thermal Energies -1209.627568 Eh
Sum of electronic and thermal Enthalpies -1209.626624 Eh
Sum of electronic and thermal Free Energies -1209.679693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5833 0.0018 0.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9650 -54.5070 -81.8802 0.0000 0.0133 -0.0008

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