GENERAL INFO

Title: 000148600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1062.37496011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4794 2.2158 2.2241 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7203 -93.1422 -107.0859 2.2728 8.6032 -1.0149

JOB |

Energies

Energy Value Units
SCF Done: -1062.37495555 Eh
Zero-point correction 0.203276 Eh
Thermal correction to Energy 0.218449 Eh
Thermal correction to Enthalpy 0.219393 Eh
Thermal correction to Gibbs Free Energy 0.158267 Eh
Sum of electronic and zero-point Energies -1062.171680 Eh
Sum of electronic and thermal Energies -1062.156507 Eh
Sum of electronic and thermal Enthalpies -1062.155563 Eh
Sum of electronic and thermal Free Energies -1062.216688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4312 2.2033 -2.3097 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8358 -94.2922 -106.4058 -0.7496 9.3859 1.5682

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