GENERAL INFO

Title: 000035566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 S 3
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: -1823.53803119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 2.3268 -0.9197 3.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4065 -134.9957 -126.9780 1.4677 -3.5036 4.4967

JOB |

Energies

Energy Value Units
SCF Done: -1823.53803564 Eh
Zero-point correction 0.245066 Eh
Thermal correction to Energy 0.266065 Eh
Thermal correction to Enthalpy 0.267009 Eh
Thermal correction to Gibbs Free Energy 0.190625 Eh
Sum of electronic and zero-point Energies -1823.292970 Eh
Sum of electronic and thermal Energies -1823.271971 Eh
Sum of electronic and thermal Enthalpies -1823.271026 Eh
Sum of electronic and thermal Free Energies -1823.347411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3875 2.5361 -0.3949 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9521 -136.5403 -125.5754 1.5115 -2.1477 2.1099

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