GENERAL INFO

Title: 000108306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1503.52026454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6989 -10.5478 -2.5543 11.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6495 -168.2218 -165.6085 10.5160 8.0537 -8.0508

JOB |

Energies

Energy Value Units
SCF Done: -1503.52032715 Eh
Zero-point correction 0.328452 Eh
Thermal correction to Energy 0.350826 Eh
Thermal correction to Enthalpy 0.351770 Eh
Thermal correction to Gibbs Free Energy 0.275498 Eh
Sum of electronic and zero-point Energies -1503.191875 Eh
Sum of electronic and thermal Energies -1503.169501 Eh
Sum of electronic and thermal Enthalpies -1503.168557 Eh
Sum of electronic and thermal Free Energies -1503.244829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4230 -6.9624 -2.3744 11.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4114 -156.6866 -166.4800 -24.3472 -0.7579 -10.3554

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