GENERAL INFO

Title: 000087817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 1 S 1
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: -886.865337511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 1.4921 -0.1357 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3822 -73.8389 -69.8817 -1.2534 -0.1742 1.1527

JOB |

Energies

Energy Value Units
SCF Done: -886.865302036 Eh
Zero-point correction 0.136970 Eh
Thermal correction to Energy 0.148339 Eh
Thermal correction to Enthalpy 0.149283 Eh
Thermal correction to Gibbs Free Energy 0.099592 Eh
Sum of electronic and zero-point Energies -886.728332 Eh
Sum of electronic and thermal Energies -886.716963 Eh
Sum of electronic and thermal Enthalpies -886.716019 Eh
Sum of electronic and thermal Free Energies -886.765710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 1.5100 0.0062 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0611 -74.4829 -69.6699 -0.7243 0.0053 0.0103

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