GENERAL INFO

Title: 000227704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5S
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: -1214.16860908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9810 -2.2044 0.0004 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6592 -120.8434 -111.6449 0.0036 0.0020 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1214.16861218 Eh
Zero-point correction 0.178063 Eh
Thermal correction to Energy 0.194691 Eh
Thermal correction to Enthalpy 0.195635 Eh
Thermal correction to Gibbs Free Energy 0.132207 Eh
Sum of electronic and zero-point Energies -1213.990550 Eh
Sum of electronic and thermal Energies -1213.973921 Eh
Sum of electronic and thermal Enthalpies -1213.972977 Eh
Sum of electronic and thermal Free Energies -1214.036405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9423 -2.2729 -0.0013 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0574 -121.1435 -111.6449 -1.1323 -0.0012 0.0022

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