GENERAL INFO

Title: 000213216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3S
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: -1025.88889907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5651 -2.0150 2.1301 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8107 -88.8867 -85.5316 -18.8274 12.3037 -2.5064

JOB |

Energies

Energy Value Units
SCF Done: -1025.88889820 Eh
Zero-point correction 0.164195 Eh
Thermal correction to Energy 0.177383 Eh
Thermal correction to Enthalpy 0.178327 Eh
Thermal correction to Gibbs Free Energy 0.122144 Eh
Sum of electronic and zero-point Energies -1025.724703 Eh
Sum of electronic and thermal Energies -1025.711515 Eh
Sum of electronic and thermal Enthalpies -1025.710571 Eh
Sum of electronic and thermal Free Energies -1025.766754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5881 2.8887 0.0354 6.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0422 -84.4304 -89.1139 -22.8215 -0.1422 -0.0446

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