GENERAL INFO

Title: 000268882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO4S2
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: -1573.92168499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7958 2.1271 1.3387 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3175 -127.5244 -115.8165 -9.4661 -1.7234 6.8680

JOB |

Energies

Energy Value Units
SCF Done: -1573.92166967 Eh
Zero-point correction 0.159746 Eh
Thermal correction to Energy 0.176178 Eh
Thermal correction to Enthalpy 0.177122 Eh
Thermal correction to Gibbs Free Energy 0.112580 Eh
Sum of electronic and zero-point Energies -1573.761924 Eh
Sum of electronic and thermal Energies -1573.745492 Eh
Sum of electronic and thermal Enthalpies -1573.744548 Eh
Sum of electronic and thermal Free Energies -1573.809090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 1.9812 -1.0586 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5307 -125.4766 -116.3939 10.1722 -1.0000 -8.0153

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