GENERAL INFO

Title: 000259782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5S
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: -864.696761692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1838 3.5577 -0.0099 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6832 -66.7619 -74.1880 -1.1384 -0.1175 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -864.696761534 Eh
Zero-point correction 0.110014 Eh
Thermal correction to Energy 0.119296 Eh
Thermal correction to Enthalpy 0.120240 Eh
Thermal correction to Gibbs Free Energy 0.075809 Eh
Sum of electronic and zero-point Energies -864.586747 Eh
Sum of electronic and thermal Energies -864.577466 Eh
Sum of electronic and thermal Enthalpies -864.576521 Eh
Sum of electronic and thermal Free Energies -864.620952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7306 4.0305 -0.0189 5.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3330 -66.1333 -74.1877 -0.0490 -0.1162 -0.0311

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