GENERAL INFO

Title: 000146648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1314.33283788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2396 -2.9515 1.8691 3.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0401 -142.8093 -125.0240 -9.2694 1.8085 6.7358

JOB |

Energies

Energy Value Units
SCF Done: -1314.33290912 Eh
Zero-point correction 0.306451 Eh
Thermal correction to Energy 0.327509 Eh
Thermal correction to Enthalpy 0.328453 Eh
Thermal correction to Gibbs Free Energy 0.256548 Eh
Sum of electronic and zero-point Energies -1314.026458 Eh
Sum of electronic and thermal Energies -1314.005400 Eh
Sum of electronic and thermal Enthalpies -1314.004456 Eh
Sum of electronic and thermal Free Energies -1314.076361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 3.1640 1.4831 3.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1840 -145.3802 -123.7045 -10.0376 -0.6776 -4.7975

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