GENERAL INFO

Title: 000192219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114692
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: -1445.79556399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8299 -4.4310 -1.4209 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1604 -157.8940 -141.4815 8.1940 -12.0205 0.5239

JOB |

Energies

Energy Value Units
SCF Done: -1445.79558922 Eh
Zero-point correction 0.348757 Eh
Thermal correction to Energy 0.371925 Eh
Thermal correction to Enthalpy 0.372870 Eh
Thermal correction to Gibbs Free Energy 0.292246 Eh
Sum of electronic and zero-point Energies -1445.446832 Eh
Sum of electronic and thermal Energies -1445.423664 Eh
Sum of electronic and thermal Enthalpies -1445.422720 Eh
Sum of electronic and thermal Free Energies -1445.503343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9051 -3.8653 -2.4455 6.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0759 -156.1795 -142.3000 10.6982 -9.7553 -3.8978

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