GENERAL INFO

Title: 000047312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30466
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: -1503.49299153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9240 2.0229 -0.7569 5.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0542 -164.9187 -162.6109 -8.6982 -16.7390 -9.6330

JOB |

Energies

Energy Value Units
SCF Done: -1503.49286310 Eh
Zero-point correction 0.322641 Eh
Thermal correction to Energy 0.346295 Eh
Thermal correction to Enthalpy 0.347240 Eh
Thermal correction to Gibbs Free Energy 0.265707 Eh
Sum of electronic and zero-point Energies -1503.170222 Eh
Sum of electronic and thermal Energies -1503.146568 Eh
Sum of electronic and thermal Enthalpies -1503.145623 Eh
Sum of electronic and thermal Free Energies -1503.227156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7974 2.4170 -0.2115 5.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6229 -161.5506 -158.1053 10.6507 -22.8083 6.8022

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