GENERAL INFO

Title: 000064993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 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: -1350.27691726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 -4.4695 -3.1172 5.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1147 -128.5578 -131.5643 8.7484 2.5540 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -1350.27691982 Eh
Zero-point correction 0.283259 Eh
Thermal correction to Energy 0.304130 Eh
Thermal correction to Enthalpy 0.305075 Eh
Thermal correction to Gibbs Free Energy 0.231334 Eh
Sum of electronic and zero-point Energies -1349.993661 Eh
Sum of electronic and thermal Energies -1349.972789 Eh
Sum of electronic and thermal Enthalpies -1349.971845 Eh
Sum of electronic and thermal Free Energies -1350.045586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2447 2.3489 3.3823 5.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1218 -120.8887 -132.3548 -4.6438 -3.2159 1.5998

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