GENERAL INFO

Title: 000202006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -795.699533467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 5.0500 0.0007 5.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7513 -73.8981 -66.8840 -0.8975 -0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -795.699525035 Eh
Zero-point correction 0.143679 Eh
Thermal correction to Energy 0.154891 Eh
Thermal correction to Enthalpy 0.155836 Eh
Thermal correction to Gibbs Free Energy 0.106110 Eh
Sum of electronic and zero-point Energies -795.555846 Eh
Sum of electronic and thermal Energies -795.544634 Eh
Sum of electronic and thermal Enthalpies -795.543689 Eh
Sum of electronic and thermal Free Energies -795.593415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9375 4.9441 0.0007 5.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8102 -74.1293 -66.8841 -0.6255 -0.0011 0.0003

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