GENERAL INFO

Title: 000018498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 4 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: -1445.80338557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7724 3.1721 1.4283 5.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2420 -156.9630 -137.3777 -6.1867 16.8479 -13.0942

JOB |

Energies

Energy Value Units
SCF Done: -1445.80314354 Eh
Zero-point correction 0.346503 Eh
Thermal correction to Energy 0.369915 Eh
Thermal correction to Enthalpy 0.370859 Eh
Thermal correction to Gibbs Free Energy 0.289541 Eh
Sum of electronic and zero-point Energies -1445.456640 Eh
Sum of electronic and thermal Energies -1445.433228 Eh
Sum of electronic and thermal Enthalpies -1445.432284 Eh
Sum of electronic and thermal Free Energies -1445.513602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7885 2.9500 -1.7996 5.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7845 -151.6055 -143.7666 9.1777 15.1701 15.1462

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