GENERAL INFO

Title: 000003154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 4 S 3
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: -1993.64280243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1069 7.3590 1.0341 8.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3258 -153.3748 -141.5344 -5.5081 22.2248 6.7031

JOB |

Energies

Energy Value Units
SCF Done: -1993.64281696 Eh
Zero-point correction 0.256959 Eh
Thermal correction to Energy 0.279638 Eh
Thermal correction to Enthalpy 0.280582 Eh
Thermal correction to Gibbs Free Energy 0.202714 Eh
Sum of electronic and zero-point Energies -1993.385858 Eh
Sum of electronic and thermal Energies -1993.363179 Eh
Sum of electronic and thermal Enthalpies -1993.362235 Eh
Sum of electronic and thermal Free Energies -1993.440103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8247 7.9040 1.2803 8.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0332 -149.1306 -142.7907 -10.8736 22.5255 2.7270

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