GENERAL INFO

Title: 000090061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1118.13629632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5841 5.2641 -5.0176 7.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4844 -95.9282 -98.9015 -20.4977 -15.2941 0.9474

JOB |

Energies

Energy Value Units
SCF Done: -1118.13627976 Eh
Zero-point correction 0.179073 Eh
Thermal correction to Energy 0.194412 Eh
Thermal correction to Enthalpy 0.195357 Eh
Thermal correction to Gibbs Free Energy 0.135390 Eh
Sum of electronic and zero-point Energies -1117.957207 Eh
Sum of electronic and thermal Energies -1117.941867 Eh
Sum of electronic and thermal Enthalpies -1117.940923 Eh
Sum of electronic and thermal Free Energies -1118.000890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6614 5.0727 5.1869 7.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7486 -96.5538 -99.1198 22.1989 -13.4365 -0.4137

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