GENERAL INFO

Title: 000240527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149579
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: -989.024919320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0758 -3.0747 -0.9437 6.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0303 -87.1520 -84.7990 7.2152 -0.5738 -1.6783

JOB |

Energies

Energy Value Units
SCF Done: -989.024878253 Eh
Zero-point correction 0.177230 Eh
Thermal correction to Energy 0.191988 Eh
Thermal correction to Enthalpy 0.192933 Eh
Thermal correction to Gibbs Free Energy 0.131156 Eh
Sum of electronic and zero-point Energies -988.847648 Eh
Sum of electronic and thermal Energies -988.832890 Eh
Sum of electronic and thermal Enthalpies -988.831946 Eh
Sum of electronic and thermal Free Energies -988.893722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4161 -2.3002 1.2190 6.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3489 -84.0753 -84.8683 -3.3202 -0.5488 1.8933

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