GENERAL INFO

Title: 000170719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1142.40004424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9995 -2.5078 3.7710 6.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3081 -96.9842 -112.3955 -1.1629 10.4749 0.9334

JOB |

Energies

Energy Value Units
SCF Done: -1142.39996937 Eh
Zero-point correction 0.228805 Eh
Thermal correction to Energy 0.244809 Eh
Thermal correction to Enthalpy 0.245753 Eh
Thermal correction to Gibbs Free Energy 0.185833 Eh
Sum of electronic and zero-point Energies -1142.171164 Eh
Sum of electronic and thermal Energies -1142.155160 Eh
Sum of electronic and thermal Enthalpies -1142.154216 Eh
Sum of electronic and thermal Free Energies -1142.214137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9436 2.4828 3.8605 6.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8444 -97.0364 -113.3883 -0.6924 -9.1818 -1.3958

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