GENERAL INFO

Title: 000184532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1063.58468023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9727 -1.6562 -0.2368 2.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8918 -105.1786 -106.1201 1.1221 -7.0360 -0.5593

JOB |

Energies

Energy Value Units
SCF Done: -1063.58467638 Eh
Zero-point correction 0.225608 Eh
Thermal correction to Energy 0.240721 Eh
Thermal correction to Enthalpy 0.241665 Eh
Thermal correction to Gibbs Free Energy 0.182009 Eh
Sum of electronic and zero-point Energies -1063.359069 Eh
Sum of electronic and thermal Energies -1063.343955 Eh
Sum of electronic and thermal Enthalpies -1063.343011 Eh
Sum of electronic and thermal Free Energies -1063.402668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2811 0.5796 1.0732 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9918 -101.2679 -106.2838 -12.1123 1.4885 0.3663

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