GENERAL INFO

Title: 000134012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 5 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: -1255.79881762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7449 0.1423 -3.6303 3.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9986 -117.6857 -116.8546 -3.0221 11.9245 -3.8656

JOB |

Energies

Energy Value Units
SCF Done: -1255.79884395 Eh
Zero-point correction 0.249671 Eh
Thermal correction to Energy 0.268994 Eh
Thermal correction to Enthalpy 0.269938 Eh
Thermal correction to Gibbs Free Energy 0.199346 Eh
Sum of electronic and zero-point Energies -1255.549173 Eh
Sum of electronic and thermal Energies -1255.529850 Eh
Sum of electronic and thermal Enthalpies -1255.528906 Eh
Sum of electronic and thermal Free Energies -1255.599498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8090 -0.3085 -3.6061 3.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7370 -117.3796 -116.9273 -3.4245 -10.2652 3.6779

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