GENERAL INFO

Title: 000081866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 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: -1078.93524337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9112 3.4926 -3.9940 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0657 -89.4978 -96.1363 -5.3317 -11.8137 1.8693

JOB |

Energies

Energy Value Units
SCF Done: -1078.93527180 Eh
Zero-point correction 0.150660 Eh
Thermal correction to Energy 0.165543 Eh
Thermal correction to Enthalpy 0.166488 Eh
Thermal correction to Gibbs Free Energy 0.106388 Eh
Sum of electronic and zero-point Energies -1078.784612 Eh
Sum of electronic and thermal Energies -1078.769728 Eh
Sum of electronic and thermal Enthalpies -1078.768784 Eh
Sum of electronic and thermal Free Energies -1078.828884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9441 4.1910 3.2445 5.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9488 -89.0767 -97.8738 1.7685 -8.4624 -1.6032

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