GENERAL INFO

Title: 000192809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -1023.61513914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8150 0.5201 2.8112 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3333 -84.0829 -84.7320 -2.6298 -13.9312 -1.6568

JOB |

Energies

Energy Value Units
SCF Done: -1023.61514102 Eh
Zero-point correction 0.134861 Eh
Thermal correction to Energy 0.146709 Eh
Thermal correction to Enthalpy 0.147653 Eh
Thermal correction to Gibbs Free Energy 0.096059 Eh
Sum of electronic and zero-point Energies -1023.480280 Eh
Sum of electronic and thermal Energies -1023.468432 Eh
Sum of electronic and thermal Enthalpies -1023.467488 Eh
Sum of electronic and thermal Free Energies -1023.519082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7407 0.4647 2.9184 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5637 -83.9827 -85.6941 -2.0229 -13.0597 -1.6145

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