GENERAL INFO

Title: 000240522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3S
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: -988.974963827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3696 6.2306 -2.3070 7.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8881 -79.4316 -85.0353 -17.0655 5.7360 2.9697

JOB |

Energies

Energy Value Units
SCF Done: -988.974964192 Eh
Zero-point correction 0.179776 Eh
Thermal correction to Energy 0.194357 Eh
Thermal correction to Enthalpy 0.195301 Eh
Thermal correction to Gibbs Free Energy 0.136764 Eh
Sum of electronic and zero-point Energies -988.795188 Eh
Sum of electronic and thermal Energies -988.780607 Eh
Sum of electronic and thermal Enthalpies -988.779663 Eh
Sum of electronic and thermal Free Energies -988.838200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1288 5.7789 -1.8815 7.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4742 -79.2890 -80.0410 12.9681 -3.9401 -4.7742

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