GENERAL INFO

Title: 000258247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O4S2
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: -1903.72551126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.6821 0.0002 4.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7903 -163.6956 -189.2188 -0.0010 36.1222 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1903.72545251 Eh
Zero-point correction 0.369651 Eh
Thermal correction to Energy 0.396460 Eh
Thermal correction to Enthalpy 0.397404 Eh
Thermal correction to Gibbs Free Energy 0.310740 Eh
Sum of electronic and zero-point Energies -1903.355802 Eh
Sum of electronic and thermal Energies -1903.328993 Eh
Sum of electronic and thermal Enthalpies -1903.328049 Eh
Sum of electronic and thermal Free Energies -1903.414712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6823 -0.0002 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1033 -163.2948 -184.9046 0.0018 38.4429 -0.0010

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