GENERAL INFO

Title: 000103296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 3 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: -1954.54863646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9527 0.3169 1.4187 13.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7904 -141.2916 -128.5984 8.7827 0.3951 -1.4996

JOB |

Energies

Energy Value Units
SCF Done: -1954.54861589 Eh
Zero-point correction 0.220301 Eh
Thermal correction to Energy 0.240002 Eh
Thermal correction to Enthalpy 0.240946 Eh
Thermal correction to Gibbs Free Energy 0.168865 Eh
Sum of electronic and zero-point Energies -1954.328315 Eh
Sum of electronic and thermal Energies -1954.308614 Eh
Sum of electronic and thermal Enthalpies -1954.307670 Eh
Sum of electronic and thermal Free Energies -1954.379750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8664 1.5220 1.4285 13.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0080 -139.9902 -128.5690 10.3372 -0.2260 -1.1245

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