GENERAL INFO

Title: 000199201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 4 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: -1326.84792721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0147 -5.9365 0.5780 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2997 -127.6197 -118.5941 12.3201 14.8862 6.3581

JOB |

Energies

Energy Value Units
SCF Done: -1326.84788696 Eh
Zero-point correction 0.240433 Eh
Thermal correction to Energy 0.259911 Eh
Thermal correction to Enthalpy 0.260855 Eh
Thermal correction to Gibbs Free Energy 0.189344 Eh
Sum of electronic and zero-point Energies -1326.607454 Eh
Sum of electronic and thermal Energies -1326.587976 Eh
Sum of electronic and thermal Enthalpies -1326.587032 Eh
Sum of electronic and thermal Free Energies -1326.658543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4902 4.4749 -4.1702 6.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6404 -122.1264 -129.8041 -18.9151 -3.8901 5.5581

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