GENERAL INFO

Title: 000013876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1195.29627470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 -1.5126 -0.3575 1.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3816 -66.7925 -80.0393 0.8840 -1.6657 -1.4454

JOB |

Energies

Energy Value Units
SCF Done: -1195.29628174 Eh
Zero-point correction 0.182880 Eh
Thermal correction to Energy 0.196860 Eh
Thermal correction to Enthalpy 0.197804 Eh
Thermal correction to Gibbs Free Energy 0.141578 Eh
Sum of electronic and zero-point Energies -1195.113402 Eh
Sum of electronic and thermal Energies -1195.099422 Eh
Sum of electronic and thermal Enthalpies -1195.098478 Eh
Sum of electronic and thermal Free Energies -1195.154704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.9921 -0.0016 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3083 -65.2495 -80.2964 0.0005 -0.0025 -0.0009

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