GENERAL INFO

Title: 000131775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1177.71336017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3406 3.3950 3.6798 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4392 -112.9444 -121.1882 17.1029 5.4175 -2.5842

JOB |

Energies

Energy Value Units
SCF Done: -1177.71334189 Eh
Zero-point correction 0.242925 Eh
Thermal correction to Energy 0.259870 Eh
Thermal correction to Enthalpy 0.260814 Eh
Thermal correction to Gibbs Free Energy 0.197153 Eh
Sum of electronic and zero-point Energies -1177.470417 Eh
Sum of electronic and thermal Energies -1177.453472 Eh
Sum of electronic and thermal Enthalpies -1177.452528 Eh
Sum of electronic and thermal Free Energies -1177.516189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5807 -2.9763 3.9986 5.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7881 -111.2875 -122.6868 18.4358 -9.9248 1.5161

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