GENERAL INFO

Title: 000157099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 5 S 1
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: -1231.41109619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1145 -4.4091 -4.4717 7.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0786 -93.5698 -122.8442 -1.1070 -0.9915 4.0395

JOB |

Energies

Energy Value Units
SCF Done: -1231.41095956 Eh
Zero-point correction 0.188754 Eh
Thermal correction to Energy 0.205207 Eh
Thermal correction to Enthalpy 0.206151 Eh
Thermal correction to Gibbs Free Energy 0.143116 Eh
Sum of electronic and zero-point Energies -1231.222206 Eh
Sum of electronic and thermal Energies -1231.205752 Eh
Sum of electronic and thermal Enthalpies -1231.204808 Eh
Sum of electronic and thermal Free Energies -1231.267844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5448 5.4034 -2.7165 7.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9708 -96.6974 -118.3255 -1.1646 -6.2899 10.7127

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