GENERAL INFO

Title: 000117760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2 O 5 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: -1154.07919177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5195 1.6349 1.1095 6.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2652 -84.6251 -96.0467 -7.3409 9.7513 -1.1937

JOB |

Energies

Energy Value Units
SCF Done: -1154.07919644 Eh
Zero-point correction 0.155297 Eh
Thermal correction to Energy 0.170698 Eh
Thermal correction to Enthalpy 0.171642 Eh
Thermal correction to Gibbs Free Energy 0.112357 Eh
Sum of electronic and zero-point Energies -1153.923899 Eh
Sum of electronic and thermal Energies -1153.908499 Eh
Sum of electronic and thermal Enthalpies -1153.907555 Eh
Sum of electronic and thermal Free Energies -1153.966840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4907 -1.4763 1.4480 6.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4029 -84.9152 -97.0115 -7.9900 -9.1035 0.6005

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