GENERAL INFO

Title: 000085029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1028.18563439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8013 5.7419 -3.6815 7.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0845 -94.5754 -94.0481 -12.0976 10.5832 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -1028.18565919 Eh
Zero-point correction 0.210363 Eh
Thermal correction to Energy 0.224604 Eh
Thermal correction to Enthalpy 0.225548 Eh
Thermal correction to Gibbs Free Energy 0.169898 Eh
Sum of electronic and zero-point Energies -1027.975296 Eh
Sum of electronic and thermal Energies -1027.961055 Eh
Sum of electronic and thermal Enthalpies -1027.960111 Eh
Sum of electronic and thermal Free Energies -1028.015761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2434 6.5930 -0.6198 7.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4819 -86.4418 -96.4026 15.7705 -1.0731 -3.9918

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