GENERAL INFO

Title: 000096978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 1 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: -1557.31803344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2165 -0.5897 -0.0023 6.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9060 -136.2638 -129.1596 4.3840 -0.0112 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1557.31803599 Eh
Zero-point correction 0.294888 Eh
Thermal correction to Energy 0.315581 Eh
Thermal correction to Enthalpy 0.316525 Eh
Thermal correction to Gibbs Free Energy 0.243087 Eh
Sum of electronic and zero-point Energies -1557.023148 Eh
Sum of electronic and thermal Energies -1557.002455 Eh
Sum of electronic and thermal Enthalpies -1557.001511 Eh
Sum of electronic and thermal Free Energies -1557.074949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2376 -0.2911 -0.0014 6.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7632 -135.8009 -129.1599 -4.2110 -0.0090 0.0008

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