GENERAL INFO

Title: 000113302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 3 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: -1255.25268217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3277 4.2740 3.1309 8.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5847 -105.7096 -122.9769 16.4149 -16.3795 -4.8381

JOB |

Energies

Energy Value Units
SCF Done: -1255.25271509 Eh
Zero-point correction 0.300965 Eh
Thermal correction to Energy 0.323056 Eh
Thermal correction to Enthalpy 0.324000 Eh
Thermal correction to Gibbs Free Energy 0.247395 Eh
Sum of electronic and zero-point Energies -1254.951750 Eh
Sum of electronic and thermal Energies -1254.929659 Eh
Sum of electronic and thermal Enthalpies -1254.928715 Eh
Sum of electronic and thermal Free Energies -1255.005320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0880 4.6343 3.0937 8.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4909 -109.1691 -126.1372 24.4097 -15.9892 -0.3781

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