GENERAL INFO

Title: 000108595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1179.43784118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1638 5.8850 -2.8314 8.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7714 -110.8691 -110.7411 12.1445 -9.7749 -4.5889

JOB |

Energies

Energy Value Units
SCF Done: -1179.43781212 Eh
Zero-point correction 0.224747 Eh
Thermal correction to Energy 0.240721 Eh
Thermal correction to Enthalpy 0.241665 Eh
Thermal correction to Gibbs Free Energy 0.181572 Eh
Sum of electronic and zero-point Energies -1179.213065 Eh
Sum of electronic and thermal Energies -1179.197091 Eh
Sum of electronic and thermal Enthalpies -1179.196147 Eh
Sum of electronic and thermal Free Energies -1179.256240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6053 -5.0122 0.7569 8.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2550 -97.9920 -115.6464 -4.8032 5.9522 -1.7656

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