GENERAL INFO

Title: 000027132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -911.598615551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7445 2.2687 0.0000 5.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7710 -63.8460 -79.9651 8.4891 -0.0040 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -911.598610967 Eh
Zero-point correction 0.136655 Eh
Thermal correction to Energy 0.146989 Eh
Thermal correction to Enthalpy 0.147934 Eh
Thermal correction to Gibbs Free Energy 0.100561 Eh
Sum of electronic and zero-point Energies -911.461956 Eh
Sum of electronic and thermal Energies -911.451621 Eh
Sum of electronic and thermal Enthalpies -911.450677 Eh
Sum of electronic and thermal Free Energies -911.498050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 -1.8074 0.0000 5.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0759 -65.5940 -79.9655 -11.5722 0.0039 0.0000

Report data Creative Commons License
This HTML file Creative Commons License