GENERAL INFO

Title: 000229181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O2S
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: -1180.15285772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0736 6.4486 2.7357 7.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3380 -119.7223 -116.7178 -22.8764 -0.6631 -7.8584

JOB |

Energies

Energy Value Units
SCF Done: -1180.15286581 Eh
Zero-point correction 0.295173 Eh
Thermal correction to Energy 0.316238 Eh
Thermal correction to Enthalpy 0.317182 Eh
Thermal correction to Gibbs Free Energy 0.243812 Eh
Sum of electronic and zero-point Energies -1179.857693 Eh
Sum of electronic and thermal Energies -1179.836628 Eh
Sum of electronic and thermal Enthalpies -1179.835683 Eh
Sum of electronic and thermal Free Energies -1179.909054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1953 -6.2147 -3.1892 7.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1522 -119.7080 -117.8591 22.1129 2.6085 -7.8633

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