GENERAL INFO

Title: 000001337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 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: -1482.11502504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.1827 -0.0003 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9334 -110.8028 -122.4177 0.0014 -0.0390 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1482.11502503 Eh
Zero-point correction 0.286334 Eh
Thermal correction to Energy 0.305867 Eh
Thermal correction to Enthalpy 0.306811 Eh
Thermal correction to Gibbs Free Energy 0.232939 Eh
Sum of electronic and zero-point Energies -1481.828691 Eh
Sum of electronic and thermal Energies -1481.809158 Eh
Sum of electronic and thermal Enthalpies -1481.808214 Eh
Sum of electronic and thermal Free Energies -1481.882086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1827 -0.0004 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9334 -111.0731 -122.4176 0.0000 0.0571 0.0010

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