GENERAL INFO

Title: 000195162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 5 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: -1372.37499008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9891 -5.2967 -2.4221 6.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1474 -142.1704 -143.2103 -15.4960 6.4489 7.2578

JOB |

Energies

Energy Value Units
SCF Done: -1372.37489291 Eh
Zero-point correction 0.312183 Eh
Thermal correction to Energy 0.334726 Eh
Thermal correction to Enthalpy 0.335671 Eh
Thermal correction to Gibbs Free Energy 0.257592 Eh
Sum of electronic and zero-point Energies -1372.062710 Eh
Sum of electronic and thermal Energies -1372.040166 Eh
Sum of electronic and thermal Enthalpies -1372.039222 Eh
Sum of electronic and thermal Free Energies -1372.117301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0095 3.5330 -3.0533 6.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0917 -123.4277 -142.1922 -23.6706 -6.2845 -5.5344

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