GENERAL INFO

Title: 000186746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1424.46166942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6175 -0.0007 0.0007 4.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2029 -132.6151 -110.8049 -0.0017 -0.0043 -0.8741

JOB |

Energies

Energy Value Units
SCF Done: -1424.46173520 Eh
Zero-point correction 0.233260 Eh
Thermal correction to Energy 0.248084 Eh
Thermal correction to Enthalpy 0.249028 Eh
Thermal correction to Gibbs Free Energy 0.190291 Eh
Sum of electronic and zero-point Energies -1424.228475 Eh
Sum of electronic and thermal Energies -1424.213651 Eh
Sum of electronic and thermal Enthalpies -1424.212707 Eh
Sum of electronic and thermal Free Energies -1424.271445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6182 -0.0001 0.0015 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3652 -131.2672 -112.1521 0.0011 -0.0007 -5.3220

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