GENERAL INFO

Title: 000048544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30246
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: -1160.98534899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1593 1.5485 -1.4838 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3400 -115.7172 -114.1252 -9.4247 3.7895 -3.1126

JOB |

Energies

Energy Value Units
SCF Done: -1160.98534581 Eh
Zero-point correction 0.260360 Eh
Thermal correction to Energy 0.279095 Eh
Thermal correction to Enthalpy 0.280040 Eh
Thermal correction to Gibbs Free Energy 0.212297 Eh
Sum of electronic and zero-point Energies -1160.724985 Eh
Sum of electronic and thermal Energies -1160.706250 Eh
Sum of electronic and thermal Enthalpies -1160.705306 Eh
Sum of electronic and thermal Free Energies -1160.773049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4119 0.7630 1.6916 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5919 -119.6161 -113.1732 4.6742 5.1732 1.5343

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