GENERAL INFO

Title: 000272107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2S
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: -950.851197782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0078 3.2389 -2.1987 4.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4950 -79.6891 -89.1215 5.4733 -8.1347 -5.7035

JOB |

Energies

Energy Value Units
SCF Done: -950.851233720 Eh
Zero-point correction 0.165169 Eh
Thermal correction to Energy 0.176590 Eh
Thermal correction to Enthalpy 0.177534 Eh
Thermal correction to Gibbs Free Energy 0.127322 Eh
Sum of electronic and zero-point Energies -950.686064 Eh
Sum of electronic and thermal Energies -950.674644 Eh
Sum of electronic and thermal Enthalpies -950.673700 Eh
Sum of electronic and thermal Free Energies -950.723912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 -3.5509 -2.0776 4.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9875 -79.3306 -89.3194 5.0660 8.1070 5.0845

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