GENERAL INFO

Title: 000145206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1359.44425087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 3.4767 -0.0447 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7642 -94.4997 -103.2226 0.0035 1.0559 -0.1141

JOB |

Energies

Energy Value Units
SCF Done: -1359.44424329 Eh
Zero-point correction 0.192574 Eh
Thermal correction to Energy 0.209312 Eh
Thermal correction to Enthalpy 0.210256 Eh
Thermal correction to Gibbs Free Energy 0.147876 Eh
Sum of electronic and zero-point Energies -1359.251670 Eh
Sum of electronic and thermal Energies -1359.234931 Eh
Sum of electronic and thermal Enthalpies -1359.233987 Eh
Sum of electronic and thermal Free Energies -1359.296367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0006 3.4771 3.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7220 -103.2663 -94.0311 -0.0005 -0.0100 0.0002

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