GENERAL INFO

Title: 000294393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4S
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: -809.372916216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2833 0.4607 -0.0059 2.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1593 -52.2369 -67.0305 -4.6438 -0.0150 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -809.372912785 Eh
Zero-point correction 0.092533 Eh
Thermal correction to Energy 0.100469 Eh
Thermal correction to Enthalpy 0.101413 Eh
Thermal correction to Gibbs Free Energy 0.059734 Eh
Sum of electronic and zero-point Energies -809.280380 Eh
Sum of electronic and thermal Energies -809.272444 Eh
Sum of electronic and thermal Enthalpies -809.271500 Eh
Sum of electronic and thermal Free Energies -809.313179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3210 0.1977 -0.0067 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9194 -56.3110 -67.0303 -9.2807 0.0104 0.0123

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