GENERAL INFO

Title: 000004100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1434.98280091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7880 -4.0664 2.8508 5.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5865 -100.9252 -91.1601 -4.5550 -16.7385 3.6910

JOB |

Energies

Energy Value Units
SCF Done: -1434.98279990 Eh
Zero-point correction 0.143564 Eh
Thermal correction to Energy 0.160149 Eh
Thermal correction to Enthalpy 0.161093 Eh
Thermal correction to Gibbs Free Energy 0.097875 Eh
Sum of electronic and zero-point Energies -1434.839236 Eh
Sum of electronic and thermal Energies -1434.822651 Eh
Sum of electronic and thermal Enthalpies -1434.821707 Eh
Sum of electronic and thermal Free Energies -1434.884924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1950 4.1675 3.2022 5.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4942 -99.3144 -95.9760 -7.2371 14.8050 -1.4844

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