GENERAL INFO

Title: 000186332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -1030.32951745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4816 0.4391 0.7465 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8475 -99.6224 -102.0017 -1.1530 2.1483 6.9279

JOB |

Energies

Energy Value Units
SCF Done: -1030.32951583 Eh
Zero-point correction 0.227408 Eh
Thermal correction to Energy 0.241624 Eh
Thermal correction to Enthalpy 0.242568 Eh
Thermal correction to Gibbs Free Energy 0.184589 Eh
Sum of electronic and zero-point Energies -1030.102107 Eh
Sum of electronic and thermal Energies -1030.087892 Eh
Sum of electronic and thermal Enthalpies -1030.086948 Eh
Sum of electronic and thermal Free Energies -1030.144927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4531 0.7355 0.5909 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4536 -96.6482 -104.3231 -2.1825 2.6191 5.8176

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