GENERAL INFO

Title: 000053587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35241
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: -1179.43166453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4036 -4.7979 0.3465 5.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1773 -114.5399 -110.4050 2.9873 -4.1691 4.6193

JOB |

Energies

Energy Value Units
SCF Done: -1179.43166405 Eh
Zero-point correction 0.221206 Eh
Thermal correction to Energy 0.239828 Eh
Thermal correction to Enthalpy 0.240772 Eh
Thermal correction to Gibbs Free Energy 0.169835 Eh
Sum of electronic and zero-point Energies -1179.210458 Eh
Sum of electronic and thermal Energies -1179.191836 Eh
Sum of electronic and thermal Enthalpies -1179.190892 Eh
Sum of electronic and thermal Free Energies -1179.261829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7219 -3.8337 -2.6087 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3947 -109.9099 -116.3332 1.6603 -2.9054 -4.8163

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