GENERAL INFO

Title: 000040269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1199.02888092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3527 -0.2029 -3.3448 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2165 -91.4940 -122.0528 -2.5525 11.9578 -2.8138

JOB |

Energies

Energy Value Units
SCF Done: -1199.02887526 Eh
Zero-point correction 0.265779 Eh
Thermal correction to Energy 0.285707 Eh
Thermal correction to Enthalpy 0.286651 Eh
Thermal correction to Gibbs Free Energy 0.214441 Eh
Sum of electronic and zero-point Energies -1198.763096 Eh
Sum of electronic and thermal Energies -1198.743169 Eh
Sum of electronic and thermal Enthalpies -1198.742224 Eh
Sum of electronic and thermal Free Energies -1198.814434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 0.1669 3.3260 3.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6882 -90.7768 -122.3911 0.7024 -9.2801 -7.0760

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