GENERAL INFO

Title: 000234472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4S
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: -1179.61107642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 -0.4601 -0.7987 4.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7154 -109.7593 -116.7587 -7.1178 7.1346 6.1532

JOB |

Energies

Energy Value Units
SCF Done: -1179.61104040 Eh
Zero-point correction 0.228063 Eh
Thermal correction to Energy 0.244107 Eh
Thermal correction to Enthalpy 0.245051 Eh
Thermal correction to Gibbs Free Energy 0.184148 Eh
Sum of electronic and zero-point Energies -1179.382977 Eh
Sum of electronic and thermal Energies -1179.366934 Eh
Sum of electronic and thermal Enthalpies -1179.365990 Eh
Sum of electronic and thermal Free Energies -1179.426892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9525 0.3572 1.4186 4.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1334 -113.1451 -112.2186 9.8426 -7.0111 5.7223

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