GENERAL INFO

Title: 000128185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 6 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: -1329.94567895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 -0.5600 -1.0672 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3110 -119.2517 -117.3400 10.3547 -9.0442 4.3056

JOB |

Energies

Energy Value Units
SCF Done: -1329.94565261 Eh
Zero-point correction 0.233892 Eh
Thermal correction to Energy 0.252880 Eh
Thermal correction to Enthalpy 0.253824 Eh
Thermal correction to Gibbs Free Energy 0.184633 Eh
Sum of electronic and zero-point Energies -1329.711761 Eh
Sum of electronic and thermal Energies -1329.692773 Eh
Sum of electronic and thermal Enthalpies -1329.691829 Eh
Sum of electronic and thermal Free Energies -1329.761020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3912 -0.3529 1.0715 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9503 -121.7919 -116.1397 -11.4698 -5.5828 -4.3328

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