GENERAL INFO

Title: 000001514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 5 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: -2180.52804512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1839 -5.7967 -1.6768 8.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4643 -167.3377 -157.0936 18.3831 -14.6522 -5.6225

JOB |

Energies

Energy Value Units
SCF Done: -2180.52801632 Eh
Zero-point correction 0.231808 Eh
Thermal correction to Energy 0.256032 Eh
Thermal correction to Enthalpy 0.256976 Eh
Thermal correction to Gibbs Free Energy 0.174987 Eh
Sum of electronic and zero-point Energies -2180.296209 Eh
Sum of electronic and thermal Energies -2180.271984 Eh
Sum of electronic and thermal Enthalpies -2180.271040 Eh
Sum of electronic and thermal Free Energies -2180.353029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1192 3.2750 -5.1459 8.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8953 -160.9377 -164.2201 9.2031 18.4277 5.5901

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