GENERAL INFO

Title: 000003545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1215.82543563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 5.3592 -1.1151 5.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0359 -123.3528 -121.3988 -1.5436 13.9763 11.5510

JOB |

Energies

Energy Value Units
SCF Done: -1215.82538259 Eh
Zero-point correction 0.263804 Eh
Thermal correction to Energy 0.280933 Eh
Thermal correction to Enthalpy 0.281877 Eh
Thermal correction to Gibbs Free Energy 0.217078 Eh
Sum of electronic and zero-point Energies -1215.561579 Eh
Sum of electronic and thermal Energies -1215.544449 Eh
Sum of electronic and thermal Enthalpies -1215.543505 Eh
Sum of electronic and thermal Free Energies -1215.608304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2409 -0.4222 -5.6994 5.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4618 -119.1210 -124.6083 15.0493 3.5244 -8.0194

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