GENERAL INFO

Title: 000257186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S2
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: -1673.39281678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 2.7776 0.1809 3.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0689 -147.0904 -137.9954 -19.3525 -10.1703 4.8936

JOB |

Energies

Energy Value Units
SCF Done: -1673.39277614 Eh
Zero-point correction 0.295301 Eh
Thermal correction to Energy 0.317855 Eh
Thermal correction to Enthalpy 0.318799 Eh
Thermal correction to Gibbs Free Energy 0.239414 Eh
Sum of electronic and zero-point Energies -1673.097475 Eh
Sum of electronic and thermal Energies -1673.074921 Eh
Sum of electronic and thermal Enthalpies -1673.073977 Eh
Sum of electronic and thermal Free Energies -1673.153363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3144 -2.5832 -1.2709 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4550 -137.9998 -142.9128 -22.4067 -2.2936 -2.8267

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