GENERAL INFO

Title: 000254571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N5S
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: -826.555891741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6519 4.0190 -0.0018 7.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0469 -67.6093 -66.9372 6.7792 -0.0072 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -826.555901387 Eh
Zero-point correction 0.101374 Eh
Thermal correction to Energy 0.110603 Eh
Thermal correction to Enthalpy 0.111547 Eh
Thermal correction to Gibbs Free Energy 0.067070 Eh
Sum of electronic and zero-point Energies -826.454528 Eh
Sum of electronic and thermal Energies -826.445298 Eh
Sum of electronic and thermal Enthalpies -826.444354 Eh
Sum of electronic and thermal Free Energies -826.488832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8938 5.0662 0.0006 7.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9976 -68.6366 -66.9371 -4.5958 -0.0149 -0.0034

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