GENERAL INFO

Title: 000066709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 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: -1258.91841772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0281 1.5283 -2.0975 8.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0882 -116.9213 -127.2295 7.6545 13.2481 -1.7232

JOB |

Energies

Energy Value Units
SCF Done: -1258.91841268 Eh
Zero-point correction 0.288285 Eh
Thermal correction to Energy 0.308364 Eh
Thermal correction to Enthalpy 0.309308 Eh
Thermal correction to Gibbs Free Energy 0.236833 Eh
Sum of electronic and zero-point Energies -1258.630128 Eh
Sum of electronic and thermal Energies -1258.610048 Eh
Sum of electronic and thermal Enthalpies -1258.609104 Eh
Sum of electronic and thermal Free Energies -1258.681579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0948 2.1268 1.0661 8.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9472 -117.3820 -125.5650 -2.7940 12.7457 -2.1507

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