GENERAL INFO

Title: 000008682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1178.34014318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0181 -1.3257 -1.6913 3.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0841 -89.2566 -102.2485 3.0227 1.2431 -2.9364

JOB |

Energies

Energy Value Units
SCF Done: -1178.34013972 Eh
Zero-point correction 0.269750 Eh
Thermal correction to Energy 0.288087 Eh
Thermal correction to Enthalpy 0.289031 Eh
Thermal correction to Gibbs Free Energy 0.221554 Eh
Sum of electronic and zero-point Energies -1178.070390 Eh
Sum of electronic and thermal Energies -1178.052053 Eh
Sum of electronic and thermal Enthalpies -1178.051108 Eh
Sum of electronic and thermal Free Energies -1178.118586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7499 -1.0118 -1.2237 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0130 -94.1308 -97.1391 7.0974 -0.2583 -7.2697

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