GENERAL INFO

Title: 000170641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102312
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: -1384.73394193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 3.5488 -2.8097 4.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2734 -125.0792 -136.4832 10.4404 -20.1171 11.9217

JOB |

Energies

Energy Value Units
SCF Done: -1384.73390871 Eh
Zero-point correction 0.231728 Eh
Thermal correction to Energy 0.252433 Eh
Thermal correction to Enthalpy 0.253378 Eh
Thermal correction to Gibbs Free Energy 0.180240 Eh
Sum of electronic and zero-point Energies -1384.502181 Eh
Sum of electronic and thermal Energies -1384.481475 Eh
Sum of electronic and thermal Enthalpies -1384.480531 Eh
Sum of electronic and thermal Free Energies -1384.553669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 2.9645 3.7076 4.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8007 -129.2199 -122.4656 20.3485 8.4783 -6.6973

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