GENERAL INFO

Title: 000191716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 3 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: -1365.99009072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2824 6.0180 -3.9221 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4233 -137.5245 -125.0310 7.8762 14.4979 -3.5305

JOB |

Energies

Energy Value Units
SCF Done: -1365.99006170 Eh
Zero-point correction 0.254898 Eh
Thermal correction to Energy 0.274202 Eh
Thermal correction to Enthalpy 0.275146 Eh
Thermal correction to Gibbs Free Energy 0.204583 Eh
Sum of electronic and zero-point Energies -1365.735164 Eh
Sum of electronic and thermal Energies -1365.715860 Eh
Sum of electronic and thermal Enthalpies -1365.714915 Eh
Sum of electronic and thermal Free Energies -1365.785479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0454 6.0678 -3.8546 7.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1234 -136.4907 -126.2804 7.8318 14.8336 -3.2660

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