GENERAL INFO

Title: 000147019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1368.75773247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1961 2.0112 3.1210 7.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0699 -135.1982 -132.2529 13.0719 7.8271 -10.7867

JOB |

Energies

Energy Value Units
SCF Done: -1368.75772878 Eh
Zero-point correction 0.241728 Eh
Thermal correction to Energy 0.263004 Eh
Thermal correction to Enthalpy 0.263948 Eh
Thermal correction to Gibbs Free Energy 0.189234 Eh
Sum of electronic and zero-point Energies -1368.516001 Eh
Sum of electronic and thermal Energies -1368.494725 Eh
Sum of electronic and thermal Enthalpies -1368.493781 Eh
Sum of electronic and thermal Free Energies -1368.568495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4176 -2.8725 1.6547 7.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5036 -140.9863 -123.7153 15.1823 -0.0563 3.9150

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