GENERAL INFO

Title: 000236542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3S
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: -1065.07502608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4426 1.8284 -0.0031 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2317 -109.2112 -103.3191 -0.3849 -0.0054 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -1065.07502806 Eh
Zero-point correction 0.192950 Eh
Thermal correction to Energy 0.207811 Eh
Thermal correction to Enthalpy 0.208755 Eh
Thermal correction to Gibbs Free Energy 0.150774 Eh
Sum of electronic and zero-point Energies -1064.882078 Eh
Sum of electronic and thermal Energies -1064.867217 Eh
Sum of electronic and thermal Enthalpies -1064.866273 Eh
Sum of electronic and thermal Free Energies -1064.924254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4318 -1.8486 -0.0028 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1519 -108.6221 -103.3191 0.6836 -0.0072 0.0158

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