GENERAL INFO

Title: 000066669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1384.73635576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2738 0.0609 -1.6107 9.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1543 -132.4233 -131.9305 -7.8610 1.4831 11.6712

JOB |

Energies

Energy Value Units
SCF Done: -1384.73634061 Eh
Zero-point correction 0.232794 Eh
Thermal correction to Energy 0.253070 Eh
Thermal correction to Enthalpy 0.254015 Eh
Thermal correction to Gibbs Free Energy 0.181866 Eh
Sum of electronic and zero-point Energies -1384.503546 Eh
Sum of electronic and thermal Energies -1384.483270 Eh
Sum of electronic and thermal Enthalpies -1384.482326 Eh
Sum of electronic and thermal Free Energies -1384.554475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2727 0.3673 -1.5764 9.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3550 -132.8996 -132.3208 -9.8325 -1.3189 -11.5101

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