GENERAL INFO

Title: 000156399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -1194.27176412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6053 4.7448 3.1999 8.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8224 -105.1747 -111.0107 20.2826 13.8243 -7.2803

JOB |

Energies

Energy Value Units
SCF Done: -1194.27176901 Eh
Zero-point correction 0.186926 Eh
Thermal correction to Energy 0.204563 Eh
Thermal correction to Enthalpy 0.205507 Eh
Thermal correction to Gibbs Free Energy 0.137551 Eh
Sum of electronic and zero-point Energies -1194.084843 Eh
Sum of electronic and thermal Energies -1194.067206 Eh
Sum of electronic and thermal Enthalpies -1194.066262 Eh
Sum of electronic and thermal Free Energies -1194.134218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8289 3.5147 2.2795 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2307 -95.0332 -107.7378 16.7324 10.8334 -3.5102

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