GENERAL INFO

Title: 000264906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4S
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: -1078.83315242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9135 2.6496 3.1646 5.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4024 -96.4049 -91.8681 -8.7919 11.0284 -1.4881

JOB |

Energies

Energy Value Units
SCF Done: -1078.83316691 Eh
Zero-point correction 0.150198 Eh
Thermal correction to Energy 0.164231 Eh
Thermal correction to Enthalpy 0.165175 Eh
Thermal correction to Gibbs Free Energy 0.108972 Eh
Sum of electronic and zero-point Energies -1078.682969 Eh
Sum of electronic and thermal Energies -1078.668936 Eh
Sum of electronic and thermal Enthalpies -1078.667992 Eh
Sum of electronic and thermal Free Energies -1078.724195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9336 -2.8909 -3.9229 5.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9690 -93.1512 -95.5304 13.3156 -6.3595 -1.7213

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