GENERAL INFO

Title: 000166499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103594
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: -1212.96309557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6759 -6.6660 1.3808 7.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1335 -107.0951 -107.7873 -1.8059 -7.1820 5.6590

JOB |

Energies

Energy Value Units
SCF Done: -1212.96309589 Eh
Zero-point correction 0.155717 Eh
Thermal correction to Energy 0.171160 Eh
Thermal correction to Enthalpy 0.172104 Eh
Thermal correction to Gibbs Free Energy 0.112753 Eh
Sum of electronic and zero-point Energies -1212.807378 Eh
Sum of electronic and thermal Energies -1212.791936 Eh
Sum of electronic and thermal Enthalpies -1212.790992 Eh
Sum of electronic and thermal Free Energies -1212.850343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0998 6.8635 1.4076 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1233 -108.3881 -108.3695 -3.0344 8.8510 0.1259

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