GENERAL INFO

Title: 000194490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 4 S 2
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: -1787.52666839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1262 1.0894 -0.3957 1.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0370 -152.3719 -150.6777 -3.9304 -6.6536 -5.0515

JOB |

Energies

Energy Value Units
SCF Done: -1787.52661339 Eh
Zero-point correction 0.310231 Eh
Thermal correction to Energy 0.335011 Eh
Thermal correction to Enthalpy 0.335956 Eh
Thermal correction to Gibbs Free Energy 0.245091 Eh
Sum of electronic and zero-point Energies -1787.216383 Eh
Sum of electronic and thermal Energies -1787.191602 Eh
Sum of electronic and thermal Enthalpies -1787.190658 Eh
Sum of electronic and thermal Free Energies -1787.281523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1619 0.9905 -0.5318 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2210 -153.4634 -149.4132 -3.8736 -6.8055 -4.5695

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