GENERAL INFO

Title: 000132484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1238.07695939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 -2.3584 -2.7146 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3523 -127.1539 -117.7027 -13.0451 20.0460 1.5776

JOB |

Energies

Energy Value Units
SCF Done: -1238.07705614 Eh
Zero-point correction 0.293458 Eh
Thermal correction to Energy 0.313139 Eh
Thermal correction to Enthalpy 0.314083 Eh
Thermal correction to Gibbs Free Energy 0.243911 Eh
Sum of electronic and zero-point Energies -1237.783598 Eh
Sum of electronic and thermal Energies -1237.763917 Eh
Sum of electronic and thermal Enthalpies -1237.762973 Eh
Sum of electronic and thermal Free Energies -1237.833145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7665 -3.3259 1.7023 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2715 -124.5237 -123.1690 4.1278 23.7449 -4.2252

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