GENERAL INFO

Title: 000279694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O4S2
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: -1904.90449302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -8.2361 -0.0012 8.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8664 -185.0938 -167.6483 -0.0018 -7.2199 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1904.90439798 Eh
Zero-point correction 0.386558 Eh
Thermal correction to Energy 0.414694 Eh
Thermal correction to Enthalpy 0.415639 Eh
Thermal correction to Gibbs Free Energy 0.327499 Eh
Sum of electronic and zero-point Energies -1904.517840 Eh
Sum of electronic and thermal Energies -1904.489704 Eh
Sum of electronic and thermal Enthalpies -1904.488759 Eh
Sum of electronic and thermal Free Energies -1904.576899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 8.2359 -0.0009 8.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0040 -180.5679 -168.5115 -0.0010 4.5288 0.0020

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