GENERAL INFO

Title: 000059848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 3 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: -1157.38583121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2908 -5.9151 -0.5556 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5513 -107.9744 -107.0477 22.4639 2.5812 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -1157.38582887 Eh
Zero-point correction 0.193458 Eh
Thermal correction to Energy 0.210046 Eh
Thermal correction to Enthalpy 0.210991 Eh
Thermal correction to Gibbs Free Energy 0.146315 Eh
Sum of electronic and zero-point Energies -1157.192371 Eh
Sum of electronic and thermal Energies -1157.175782 Eh
Sum of electronic and thermal Enthalpies -1157.174838 Eh
Sum of electronic and thermal Free Energies -1157.239514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3700 -5.9231 0.0617 6.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9444 -108.6890 -107.1744 -22.7226 0.2383 0.1162

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