GENERAL INFO

Title: 000001280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1954.38720054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9137 -4.8069 -4.9741 7.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8706 -147.7614 -130.7812 16.3206 -7.2816 -3.8750

JOB |

Energies

Energy Value Units
SCF Done: -1954.38716296 Eh
Zero-point correction 0.229260 Eh
Thermal correction to Energy 0.250518 Eh
Thermal correction to Enthalpy 0.251463 Eh
Thermal correction to Gibbs Free Energy 0.177406 Eh
Sum of electronic and zero-point Energies -1954.157903 Eh
Sum of electronic and thermal Energies -1954.136645 Eh
Sum of electronic and thermal Enthalpies -1954.135700 Eh
Sum of electronic and thermal Free Energies -1954.209757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2644 5.3053 -5.1563 7.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6460 -138.1622 -132.3795 21.0283 5.8610 3.6620

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