GENERAL INFO

Title: 000195031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1180.67961945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6090 1.5881 5.3566 5.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8094 -111.3814 -110.6697 -5.0377 7.7635 -0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1180.67961749 Eh
Zero-point correction 0.245975 Eh
Thermal correction to Energy 0.264515 Eh
Thermal correction to Enthalpy 0.265459 Eh
Thermal correction to Gibbs Free Energy 0.197883 Eh
Sum of electronic and zero-point Energies -1180.433642 Eh
Sum of electronic and thermal Energies -1180.415103 Eh
Sum of electronic and thermal Enthalpies -1180.414159 Eh
Sum of electronic and thermal Free Energies -1180.481734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 1.4172 5.4099 5.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8113 -111.1267 -110.9250 -4.9202 7.0059 0.6750

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