GENERAL INFO

Title: 000208595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 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: -1234.44711434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4638 1.3230 1.3398 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0808 -122.7104 -116.5957 3.8013 4.2975 -6.3859

JOB |

Energies

Energy Value Units
SCF Done: -1234.44706455 Eh
Zero-point correction 0.292840 Eh
Thermal correction to Energy 0.314626 Eh
Thermal correction to Enthalpy 0.315570 Eh
Thermal correction to Gibbs Free Energy 0.239286 Eh
Sum of electronic and zero-point Energies -1234.154225 Eh
Sum of electronic and thermal Energies -1234.132439 Eh
Sum of electronic and thermal Enthalpies -1234.131494 Eh
Sum of electronic and thermal Free Energies -1234.207778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2767 1.5612 1.4114 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4378 -119.9386 -118.2895 1.7120 5.9244 -5.8166

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