GENERAL INFO

Title: 000055690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1252.77987211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5321 2.4047 -4.2626 4.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8756 -123.7155 -123.1395 -11.5895 14.6569 3.0848

JOB |

Energies

Energy Value Units
SCF Done: -1252.77988733 Eh
Zero-point correction 0.245179 Eh
Thermal correction to Energy 0.263523 Eh
Thermal correction to Enthalpy 0.264467 Eh
Thermal correction to Gibbs Free Energy 0.197581 Eh
Sum of electronic and zero-point Energies -1252.534709 Eh
Sum of electronic and thermal Energies -1252.516364 Eh
Sum of electronic and thermal Enthalpies -1252.515420 Eh
Sum of electronic and thermal Free Energies -1252.582307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 2.7952 4.0312 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3155 -123.4364 -123.0835 10.6981 11.6353 -2.7112

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