GENERAL INFO

Title: 000035132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 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: -1076.96021488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9019 -5.7192 -0.1469 7.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2360 -101.0889 -103.0111 23.7325 0.3816 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1076.96018534 Eh
Zero-point correction 0.234102 Eh
Thermal correction to Energy 0.250325 Eh
Thermal correction to Enthalpy 0.251269 Eh
Thermal correction to Gibbs Free Energy 0.187969 Eh
Sum of electronic and zero-point Energies -1076.726083 Eh
Sum of electronic and thermal Energies -1076.709861 Eh
Sum of electronic and thermal Enthalpies -1076.708917 Eh
Sum of electronic and thermal Free Energies -1076.772217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2896 6.1931 0.0714 7.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4101 -105.0887 -103.0176 -23.4984 -0.4978 -0.3225

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