GENERAL INFO

Title: 000061192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -913.967266271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0657 -0.3188 1.7850 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9115 -76.3055 -75.4051 -10.6548 5.7982 2.4341

JOB |

Energies

Energy Value Units
SCF Done: -913.967250265 Eh
Zero-point correction 0.177249 Eh
Thermal correction to Energy 0.190780 Eh
Thermal correction to Enthalpy 0.191724 Eh
Thermal correction to Gibbs Free Energy 0.132676 Eh
Sum of electronic and zero-point Energies -913.790001 Eh
Sum of electronic and thermal Energies -913.776470 Eh
Sum of electronic and thermal Enthalpies -913.775526 Eh
Sum of electronic and thermal Free Energies -913.834574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 0.6485 1.6921 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8681 -79.1848 -74.2956 -12.3746 -3.4247 -1.9566

Report data Creative Commons License
This HTML file Creative Commons License