GENERAL INFO

Title: 000056270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 3 S 1
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: -1197.62089108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6016 4.0228 5.1373 7.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9101 -123.5169 -111.5589 9.1591 -13.6449 -3.4093

JOB |

Energies

Energy Value Units
SCF Done: -1197.62086744 Eh
Zero-point correction 0.237850 Eh
Thermal correction to Energy 0.256858 Eh
Thermal correction to Enthalpy 0.257803 Eh
Thermal correction to Gibbs Free Energy 0.188372 Eh
Sum of electronic and zero-point Energies -1197.383018 Eh
Sum of electronic and thermal Energies -1197.364009 Eh
Sum of electronic and thermal Enthalpies -1197.363065 Eh
Sum of electronic and thermal Free Energies -1197.432495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7001 -0.1657 -6.4677 7.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0022 -115.2123 -119.6572 -15.8703 -5.1710 6.1464

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