GENERAL INFO

Title: 000170170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 S 1
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: -796.916975317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 -3.2808 -0.0545 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2535 -72.6107 -69.7467 -6.7310 -0.2767 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -796.916980658 Eh
Zero-point correction 0.167745 Eh
Thermal correction to Energy 0.179270 Eh
Thermal correction to Enthalpy 0.180214 Eh
Thermal correction to Gibbs Free Energy 0.130477 Eh
Sum of electronic and zero-point Energies -796.749236 Eh
Sum of electronic and thermal Energies -796.737711 Eh
Sum of electronic and thermal Enthalpies -796.736767 Eh
Sum of electronic and thermal Free Energies -796.786504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2012 -3.2090 0.0050 3.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5385 -74.7018 -69.7491 -4.7427 0.0153 0.0053

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