GENERAL INFO

Title: 000003132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1143.74952146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 2.7843 -4.3213 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9012 -107.6658 -109.2007 9.2240 -9.9514 -9.3316

JOB |

Energies

Energy Value Units
SCF Done: -1143.74955837 Eh
Zero-point correction 0.249092 Eh
Thermal correction to Energy 0.266821 Eh
Thermal correction to Enthalpy 0.267766 Eh
Thermal correction to Gibbs Free Energy 0.199532 Eh
Sum of electronic and zero-point Energies -1143.500467 Eh
Sum of electronic and thermal Energies -1143.482737 Eh
Sum of electronic and thermal Enthalpies -1143.481793 Eh
Sum of electronic and thermal Free Energies -1143.550026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7449 0.8613 5.0354 5.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0955 -114.5971 -104.3401 -5.1466 -11.3901 6.2323

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