GENERAL INFO

Title: 000026441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1141.41162794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9089 3.1821 2.2411 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2978 -112.2718 -103.3434 -12.8008 9.1624 -3.3583

JOB |

Energies

Energy Value Units
SCF Done: -1141.41162647 Eh
Zero-point correction 0.217982 Eh
Thermal correction to Energy 0.235040 Eh
Thermal correction to Enthalpy 0.235984 Eh
Thermal correction to Gibbs Free Energy 0.173560 Eh
Sum of electronic and zero-point Energies -1141.193644 Eh
Sum of electronic and thermal Energies -1141.176587 Eh
Sum of electronic and thermal Enthalpies -1141.175642 Eh
Sum of electronic and thermal Free Energies -1141.238067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6514 -2.2580 3.2332 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3397 -111.2448 -107.8103 -11.8408 -4.0591 4.8221

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