GENERAL INFO

Title: 000056946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 2 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: -1179.14870080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6387 0.2557 0.2488 2.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4423 -119.6994 -114.2676 12.9175 -5.1751 0.7744

JOB |

Energies

Energy Value Units
SCF Done: -1179.14862020 Eh
Zero-point correction 0.280374 Eh
Thermal correction to Energy 0.297955 Eh
Thermal correction to Enthalpy 0.298899 Eh
Thermal correction to Gibbs Free Energy 0.230985 Eh
Sum of electronic and zero-point Energies -1178.868246 Eh
Sum of electronic and thermal Energies -1178.850666 Eh
Sum of electronic and thermal Enthalpies -1178.849721 Eh
Sum of electronic and thermal Free Energies -1178.917635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6415 -0.2426 0.2389 2.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0475 -119.6265 -113.9514 13.5093 3.3101 0.2827

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