GENERAL INFO

Title: 000008739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8516
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: -1023.66180280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8191 -1.3576 -2.9527 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4770 -82.9814 -84.9566 8.3618 -14.9025 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -1023.66181374 Eh
Zero-point correction 0.134627 Eh
Thermal correction to Energy 0.147763 Eh
Thermal correction to Enthalpy 0.148708 Eh
Thermal correction to Gibbs Free Energy 0.093903 Eh
Sum of electronic and zero-point Energies -1023.527187 Eh
Sum of electronic and thermal Energies -1023.514050 Eh
Sum of electronic and thermal Enthalpies -1023.513106 Eh
Sum of electronic and thermal Free Energies -1023.567910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7642 -1.3353 2.9958 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5850 -83.2031 -85.7993 -8.7247 -13.9864 -0.2337

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