GENERAL INFO

Title: 000225430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O4S4
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: -2549.00801035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 -4.1201 -0.0156 4.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7741 -200.7557 -164.4360 -0.0624 7.4175 -0.1528

JOB |

Energies

Energy Value Units
SCF Done: -2549.00765207 Eh
Zero-point correction 0.379598 Eh
Thermal correction to Energy 0.406140 Eh
Thermal correction to Enthalpy 0.407085 Eh
Thermal correction to Gibbs Free Energy 0.316934 Eh
Sum of electronic and zero-point Energies -2548.628054 Eh
Sum of electronic and thermal Energies -2548.601512 Eh
Sum of electronic and thermal Enthalpies -2548.600567 Eh
Sum of electronic and thermal Free Energies -2548.690719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -4.1192 -0.0058 4.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9227 -196.3397 -167.2956 -0.0092 7.1182 -0.0226

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