GENERAL INFO

Title: 000058474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2 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: -1030.51199228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8574 0.4511 -1.4057 1.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1871 -94.0643 -97.8124 -2.4359 -4.1934 -1.4269

JOB |

Energies

Energy Value Units
SCF Done: -1030.51201458 Eh
Zero-point correction 0.236660 Eh
Thermal correction to Energy 0.253380 Eh
Thermal correction to Enthalpy 0.254324 Eh
Thermal correction to Gibbs Free Energy 0.190089 Eh
Sum of electronic and zero-point Energies -1030.275355 Eh
Sum of electronic and thermal Energies -1030.258634 Eh
Sum of electronic and thermal Enthalpies -1030.257690 Eh
Sum of electronic and thermal Free Energies -1030.321926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 0.6885 1.2766 1.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0580 -93.3059 -98.1834 2.5654 -4.2846 0.2740

Report data Creative Commons License
This HTML file Creative Commons License