GENERAL INFO

Title: 000237409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4S
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: -811.804958787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7989 -0.3862 0.0821 5.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0659 -51.7804 -70.0699 -1.0254 6.2163 2.2766

JOB |

Energies

Energy Value Units
SCF Done: -811.804939786 Eh
Zero-point correction 0.135111 Eh
Thermal correction to Energy 0.145348 Eh
Thermal correction to Enthalpy 0.146292 Eh
Thermal correction to Gibbs Free Energy 0.098834 Eh
Sum of electronic and zero-point Energies -811.669828 Eh
Sum of electronic and thermal Energies -811.659592 Eh
Sum of electronic and thermal Enthalpies -811.658648 Eh
Sum of electronic and thermal Free Energies -811.706105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5931 1.5778 -0.1043 5.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4356 -52.0953 -69.8487 -2.0126 -6.0539 -1.3124

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