GENERAL INFO

Title: 000119490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 4 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: -1180.68870400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -3.7101 1.8685 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4462 -85.5108 -114.3858 -5.5527 18.8883 -0.1855

JOB |

Energies

Energy Value Units
SCF Done: -1180.68872022 Eh
Zero-point correction 0.245990 Eh
Thermal correction to Energy 0.265244 Eh
Thermal correction to Enthalpy 0.266188 Eh
Thermal correction to Gibbs Free Energy 0.194994 Eh
Sum of electronic and zero-point Energies -1180.442730 Eh
Sum of electronic and thermal Energies -1180.423476 Eh
Sum of electronic and thermal Enthalpies -1180.422532 Eh
Sum of electronic and thermal Free Energies -1180.493726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2131 -3.7941 1.7583 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0596 -86.7680 -114.6590 -5.8446 18.2037 1.2994

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