GENERAL INFO

Title: 000052614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -1066.24242502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0822 -3.8013 2.2991 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1640 -97.0538 -105.7011 21.0676 0.3459 4.9098

JOB |

Energies

Energy Value Units
SCF Done: -1066.24244447 Eh
Zero-point correction 0.215167 Eh
Thermal correction to Energy 0.230527 Eh
Thermal correction to Enthalpy 0.231471 Eh
Thermal correction to Gibbs Free Energy 0.170939 Eh
Sum of electronic and zero-point Energies -1066.027278 Eh
Sum of electronic and thermal Energies -1066.011918 Eh
Sum of electronic and thermal Enthalpies -1066.010974 Eh
Sum of electronic and thermal Free Energies -1066.071505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1725 3.9926 -1.9417 4.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8536 -97.2063 -104.3773 -20.2426 -0.8161 3.7833

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