GENERAL INFO

Title: 000006232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -1105.26250997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1415 -1.1152 1.3468 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5689 -112.9827 -103.6395 -4.2784 1.1859 -6.4009

JOB |

Energies

Energy Value Units
SCF Done: -1105.26254409 Eh
Zero-point correction 0.225164 Eh
Thermal correction to Energy 0.242367 Eh
Thermal correction to Enthalpy 0.243312 Eh
Thermal correction to Gibbs Free Energy 0.177751 Eh
Sum of electronic and zero-point Energies -1105.037380 Eh
Sum of electronic and thermal Energies -1105.020177 Eh
Sum of electronic and thermal Enthalpies -1105.019232 Eh
Sum of electronic and thermal Free Energies -1105.084793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1421 1.7257 -0.2829 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1212 -100.2464 -115.7574 -3.3189 4.5533 1.2796

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