GENERAL INFO

Title: 000194622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3 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: -1160.91814873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4040 -3.9971 -0.5200 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8181 -113.0537 -109.8716 24.1020 5.7579 -2.9665

JOB |

Energies

Energy Value Units
SCF Done: -1160.91814450 Eh
Zero-point correction 0.260000 Eh
Thermal correction to Energy 0.278833 Eh
Thermal correction to Enthalpy 0.279777 Eh
Thermal correction to Gibbs Free Energy 0.210963 Eh
Sum of electronic and zero-point Energies -1160.658144 Eh
Sum of electronic and thermal Energies -1160.639312 Eh
Sum of electronic and thermal Enthalpies -1160.638368 Eh
Sum of electronic and thermal Free Energies -1160.707182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1809 -4.1461 0.2862 4.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7887 -118.5110 -108.8408 24.8588 -0.3250 -2.2723

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