GENERAL INFO

Title: 000254553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4S
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: -1216.30360795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1326 5.1244 4.4523 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2278 -127.0623 -95.9010 -2.5632 7.2653 -11.1641

JOB |

Energies

Energy Value Units
SCF Done: -1216.30364164 Eh
Zero-point correction 0.207102 Eh
Thermal correction to Energy 0.224400 Eh
Thermal correction to Enthalpy 0.225345 Eh
Thermal correction to Gibbs Free Energy 0.161025 Eh
Sum of electronic and zero-point Energies -1216.096539 Eh
Sum of electronic and thermal Energies -1216.079241 Eh
Sum of electronic and thermal Enthalpies -1216.078297 Eh
Sum of electronic and thermal Free Energies -1216.142616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5479 -5.6002 3.6893 6.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9367 -127.7193 -91.7373 -3.6315 -5.7375 5.9267

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