GENERAL INFO

Title: 000272263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S
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: -1105.27472254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1363 -3.9302 1.4761 4.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0446 -117.3616 -98.3731 -3.4729 -4.6819 10.7262

JOB |

Energies

Energy Value Units
SCF Done: -1105.27466728 Eh
Zero-point correction 0.226477 Eh
Thermal correction to Energy 0.243196 Eh
Thermal correction to Enthalpy 0.244140 Eh
Thermal correction to Gibbs Free Energy 0.180552 Eh
Sum of electronic and zero-point Energies -1105.048191 Eh
Sum of electronic and thermal Energies -1105.031472 Eh
Sum of electronic and thermal Enthalpies -1105.030528 Eh
Sum of electronic and thermal Free Energies -1105.094115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1244 -2.9757 -2.9702 4.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9869 -105.1594 -108.2856 4.6020 -3.1111 -13.8887

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