GENERAL INFO

Title: 000001759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 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: -1653.31183282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9524 0.3980 -0.0497 7.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2201 -142.1019 -136.2432 0.5721 25.0325 14.9627

JOB |

Energies

Energy Value Units
SCF Done: -1653.31178374 Eh
Zero-point correction 0.302959 Eh
Thermal correction to Energy 0.326233 Eh
Thermal correction to Enthalpy 0.327177 Eh
Thermal correction to Gibbs Free Energy 0.245349 Eh
Sum of electronic and zero-point Energies -1653.008824 Eh
Sum of electronic and thermal Energies -1652.985551 Eh
Sum of electronic and thermal Enthalpies -1652.984607 Eh
Sum of electronic and thermal Free Energies -1653.066435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6378 -2.0948 0.8240 7.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1834 -146.8150 -134.6421 -7.3800 -24.9760 -7.1166

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