GENERAL INFO

Title: 000170866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -836.160515732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3381 -3.1624 -0.0576 3.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0468 -78.1443 -75.7811 -5.8258 -0.2148 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -836.160517001 Eh
Zero-point correction 0.195125 Eh
Thermal correction to Energy 0.208414 Eh
Thermal correction to Enthalpy 0.209359 Eh
Thermal correction to Gibbs Free Energy 0.154974 Eh
Sum of electronic and zero-point Energies -835.965392 Eh
Sum of electronic and thermal Energies -835.952103 Eh
Sum of electronic and thermal Enthalpies -835.951158 Eh
Sum of electronic and thermal Free Energies -836.005543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3939 -3.1386 0.0073 3.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8691 -79.5780 -75.7821 -5.1000 0.0134 0.0083

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