GENERAL INFO

Title: 000278482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -952.041967397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5907 -0.7188 -0.3082 3.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2466 -75.6794 -88.0360 -1.3278 -0.9901 1.4215

JOB |

Energies

Energy Value Units
SCF Done: -952.041976870 Eh
Zero-point correction 0.184658 Eh
Thermal correction to Energy 0.198491 Eh
Thermal correction to Enthalpy 0.199435 Eh
Thermal correction to Gibbs Free Energy 0.142118 Eh
Sum of electronic and zero-point Energies -951.857319 Eh
Sum of electronic and thermal Energies -951.843486 Eh
Sum of electronic and thermal Enthalpies -951.842542 Eh
Sum of electronic and thermal Free Energies -951.899859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5930 0.7716 0.0134 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7069 -75.1520 -88.2237 2.4472 0.0436 -0.0196

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