GENERAL INFO

Title: 000176545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1254.12426819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1179 2.7091 4.5872 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0376 -114.2703 -124.8942 -13.5906 14.3412 -2.0989

JOB |

Energies

Energy Value Units
SCF Done: -1254.12423655 Eh
Zero-point correction 0.281889 Eh
Thermal correction to Energy 0.301934 Eh
Thermal correction to Enthalpy 0.302878 Eh
Thermal correction to Gibbs Free Energy 0.228255 Eh
Sum of electronic and zero-point Energies -1253.842347 Eh
Sum of electronic and thermal Energies -1253.822303 Eh
Sum of electronic and thermal Enthalpies -1253.821359 Eh
Sum of electronic and thermal Free Energies -1253.895981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1864 3.1404 4.2207 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3188 -114.5824 -124.4715 -13.2795 14.6756 -3.1759

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