GENERAL INFO

Title: 000224495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4S
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: -1118.08436641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4523 -3.7806 5.1776 6.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9355 -91.0438 -97.5898 8.1176 15.6523 2.8403

JOB |

Energies

Energy Value Units
SCF Done: -1118.08432069 Eh
Zero-point correction 0.177066 Eh
Thermal correction to Energy 0.192717 Eh
Thermal correction to Enthalpy 0.193661 Eh
Thermal correction to Gibbs Free Energy 0.132856 Eh
Sum of electronic and zero-point Energies -1117.907255 Eh
Sum of electronic and thermal Energies -1117.891604 Eh
Sum of electronic and thermal Enthalpies -1117.890660 Eh
Sum of electronic and thermal Free Energies -1117.951465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 3.3521 5.4769 6.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2077 -91.3708 -97.9584 11.4055 -13.6978 -1.4250

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