GENERAL INFO

Title: 000011988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -832.583809858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3426 -0.1967 -0.0054 0.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7653 -65.1701 -74.3434 0.2896 0.2901 -0.0789

JOB |

Energies

Energy Value Units
SCF Done: -832.583808809 Eh
Zero-point correction 0.133038 Eh
Thermal correction to Energy 0.142727 Eh
Thermal correction to Enthalpy 0.143671 Eh
Thermal correction to Gibbs Free Energy 0.097934 Eh
Sum of electronic and zero-point Energies -832.450771 Eh
Sum of electronic and thermal Energies -832.441082 Eh
Sum of electronic and thermal Enthalpies -832.440138 Eh
Sum of electronic and thermal Free Energies -832.485875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3518 0.1798 -0.0013 0.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9165 -65.2805 -74.3513 -0.0350 0.0123 -0.0089

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