GENERAL INFO

Title: 000077257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 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: -1212.88062604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7135 -7.9546 -1.1647 8.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5471 -99.6152 -108.3235 10.1320 -8.6425 -3.5497

JOB |

Energies

Energy Value Units
SCF Done: -1212.88062591 Eh
Zero-point correction 0.153807 Eh
Thermal correction to Energy 0.169707 Eh
Thermal correction to Enthalpy 0.170652 Eh
Thermal correction to Gibbs Free Energy 0.110353 Eh
Sum of electronic and zero-point Energies -1212.726819 Eh
Sum of electronic and thermal Energies -1212.710918 Eh
Sum of electronic and thermal Enthalpies -1212.709974 Eh
Sum of electronic and thermal Free Energies -1212.770273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2145 7.8565 1.3928 8.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5751 -103.5036 -109.1235 -14.6064 8.7335 -0.6921

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