GENERAL INFO

Title: 000287411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3S2
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: -1309.05427711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6950 -0.6437 0.0224 2.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3516 -92.0082 -96.0361 3.0585 -2.1965 -6.7969

JOB |

Energies

Energy Value Units
SCF Done: -1309.05429587 Eh
Zero-point correction 0.187461 Eh
Thermal correction to Energy 0.201913 Eh
Thermal correction to Enthalpy 0.202857 Eh
Thermal correction to Gibbs Free Energy 0.144557 Eh
Sum of electronic and zero-point Energies -1308.866835 Eh
Sum of electronic and thermal Energies -1308.852383 Eh
Sum of electronic and thermal Enthalpies -1308.851438 Eh
Sum of electronic and thermal Free Energies -1308.909738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5613 1.0528 0.0087 2.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3905 -85.9206 -101.0169 -2.2699 0.0806 -0.0252

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