GENERAL INFO

Title: 000001272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1005
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: -1372.34261654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2506 7.6060 4.4668 9.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2618 -145.6500 -136.6604 -1.5752 -8.2871 -3.7954

JOB |

Energies

Energy Value Units
SCF Done: -1372.34261676 Eh
Zero-point correction 0.309476 Eh
Thermal correction to Energy 0.332521 Eh
Thermal correction to Enthalpy 0.333465 Eh
Thermal correction to Gibbs Free Energy 0.253117 Eh
Sum of electronic and zero-point Energies -1372.033140 Eh
Sum of electronic and thermal Energies -1372.010096 Eh
Sum of electronic and thermal Enthalpies -1372.009151 Eh
Sum of electronic and thermal Free Energies -1372.089500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3507 7.3752 -4.7489 9.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3840 -144.6933 -136.9900 0.5213 -8.1355 3.9932

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