GENERAL INFO

Title: 000210040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -1219.93255136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1608 -3.1941 -4.1226 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6992 -116.3298 -126.8213 0.8453 -18.0579 -0.0598

JOB |

Energies

Energy Value Units
SCF Done: -1219.93250750 Eh
Zero-point correction 0.274143 Eh
Thermal correction to Energy 0.294639 Eh
Thermal correction to Enthalpy 0.295583 Eh
Thermal correction to Gibbs Free Energy 0.221511 Eh
Sum of electronic and zero-point Energies -1219.658364 Eh
Sum of electronic and thermal Energies -1219.637869 Eh
Sum of electronic and thermal Enthalpies -1219.636924 Eh
Sum of electronic and thermal Free Energies -1219.710996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2154 1.5917 -4.9645 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2245 -125.8822 -115.6452 15.1977 -8.2704 5.2602

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