GENERAL INFO

Title: 000219654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2S
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: -875.889309554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2221 -1.0267 -0.0052 6.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5678 -78.5913 -71.2576 5.4694 0.0378 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -875.889309111 Eh
Zero-point correction 0.169195 Eh
Thermal correction to Energy 0.182809 Eh
Thermal correction to Enthalpy 0.183753 Eh
Thermal correction to Gibbs Free Energy 0.127910 Eh
Sum of electronic and zero-point Energies -875.720114 Eh
Sum of electronic and thermal Energies -875.706500 Eh
Sum of electronic and thermal Enthalpies -875.705556 Eh
Sum of electronic and thermal Free Energies -875.761399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2475 0.8588 -0.0023 6.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1912 -78.7453 -71.2571 -6.3405 -0.0098 -0.0032

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