GENERAL INFO

Title: 000112871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1369.01866647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7583 -1.7911 1.7558 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8266 -124.8483 -130.1310 -3.1901 -9.1268 0.9555

JOB |

Energies

Energy Value Units
SCF Done: -1369.01869399 Eh
Zero-point correction 0.257512 Eh
Thermal correction to Energy 0.279860 Eh
Thermal correction to Enthalpy 0.280804 Eh
Thermal correction to Gibbs Free Energy 0.204763 Eh
Sum of electronic and zero-point Energies -1368.761182 Eh
Sum of electronic and thermal Energies -1368.738834 Eh
Sum of electronic and thermal Enthalpies -1368.737890 Eh
Sum of electronic and thermal Free Energies -1368.813931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9530 1.1806 1.4912 7.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0528 -125.0749 -128.5278 -4.3909 9.6178 0.0563

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