GENERAL INFO

Title: 000016177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 7 S 2
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: -1762.28675958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7816 4.2304 0.2585 4.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2502 -118.6801 -137.4154 4.1525 20.0051 3.0692

JOB |

Energies

Energy Value Units
SCF Done: -1762.28677350 Eh
Zero-point correction 0.184837 Eh
Thermal correction to Energy 0.205304 Eh
Thermal correction to Enthalpy 0.206248 Eh
Thermal correction to Gibbs Free Energy 0.135429 Eh
Sum of electronic and zero-point Energies -1762.101936 Eh
Sum of electronic and thermal Energies -1762.081469 Eh
Sum of electronic and thermal Enthalpies -1762.080525 Eh
Sum of electronic and thermal Free Energies -1762.151345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8977 4.1867 0.0855 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6675 -117.3892 -138.4592 4.1172 19.8785 2.6533

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