GENERAL INFO

Title: 000055515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1297.34229673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2329 -2.4689 -1.0826 2.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6494 -114.0099 -130.8619 -2.2347 -4.6995 4.7449

JOB |

Energies

Energy Value Units
SCF Done: -1297.34225009 Eh
Zero-point correction 0.307772 Eh
Thermal correction to Energy 0.329647 Eh
Thermal correction to Enthalpy 0.330591 Eh
Thermal correction to Gibbs Free Energy 0.254497 Eh
Sum of electronic and zero-point Energies -1297.034478 Eh
Sum of electronic and thermal Energies -1297.012603 Eh
Sum of electronic and thermal Enthalpies -1297.011659 Eh
Sum of electronic and thermal Free Energies -1297.087753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 2.5616 0.8630 2.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7325 -113.8685 -130.1951 -0.8511 8.3770 2.1154

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