GENERAL INFO

Title: 000184535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 1 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: -1142.07770617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6971 6.1358 -1.0729 6.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5603 -112.5808 -117.5277 -5.8762 0.8381 -4.8612

JOB |

Energies

Energy Value Units
SCF Done: -1142.07771242 Eh
Zero-point correction 0.280857 Eh
Thermal correction to Energy 0.299658 Eh
Thermal correction to Enthalpy 0.300602 Eh
Thermal correction to Gibbs Free Energy 0.230857 Eh
Sum of electronic and zero-point Energies -1141.796855 Eh
Sum of electronic and thermal Energies -1141.778055 Eh
Sum of electronic and thermal Enthalpies -1141.777111 Eh
Sum of electronic and thermal Free Energies -1141.846856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6360 -5.2322 -3.4096 6.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0904 -109.5982 -121.9701 4.1720 3.0874 0.8009

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