GENERAL INFO

Title: 000100930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -740.434389864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1346 -0.2745 -1.6613 2.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2703 -65.2218 -62.4426 -6.5114 4.2959 -1.8709

JOB |

Energies

Energy Value Units
SCF Done: -740.434407316 Eh
Zero-point correction 0.130670 Eh
Thermal correction to Energy 0.139904 Eh
Thermal correction to Enthalpy 0.140848 Eh
Thermal correction to Gibbs Free Energy 0.094365 Eh
Sum of electronic and zero-point Energies -740.303738 Eh
Sum of electronic and thermal Energies -740.294503 Eh
Sum of electronic and thermal Enthalpies -740.293559 Eh
Sum of electronic and thermal Free Energies -740.340043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 0.6448 1.5858 2.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9709 -66.2028 -61.4842 5.0940 -5.1186 -0.9585

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