GENERAL INFO

Title: 000288324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184225
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: -1118.17611670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9475 -3.5125 -1.3001 3.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7444 -102.2463 -91.5882 6.6835 -6.0010 -5.4299

JOB |

Energies

Energy Value Units
SCF Done: -1118.17612735 Eh
Zero-point correction 0.177596 Eh
Thermal correction to Energy 0.193736 Eh
Thermal correction to Enthalpy 0.194681 Eh
Thermal correction to Gibbs Free Energy 0.132307 Eh
Sum of electronic and zero-point Energies -1117.998531 Eh
Sum of electronic and thermal Energies -1117.982391 Eh
Sum of electronic and thermal Enthalpies -1117.981447 Eh
Sum of electronic and thermal Free Energies -1118.043820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9082 -2.6279 -2.6821 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4962 -96.8774 -99.3691 5.4902 -0.2341 -6.7990

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