GENERAL INFO

Title: 000256963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2S
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: -875.948705974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6396 -2.7174 -1.2949 3.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4510 -76.1933 -74.5755 -0.7561 -3.7874 1.3828

JOB |

Energies

Energy Value Units
SCF Done: -875.948697044 Eh
Zero-point correction 0.174320 Eh
Thermal correction to Energy 0.186216 Eh
Thermal correction to Enthalpy 0.187160 Eh
Thermal correction to Gibbs Free Energy 0.135878 Eh
Sum of electronic and zero-point Energies -875.774377 Eh
Sum of electronic and thermal Energies -875.762482 Eh
Sum of electronic and thermal Enthalpies -875.761537 Eh
Sum of electronic and thermal Free Energies -875.812819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 -2.5404 1.6439 3.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3054 -77.4152 -74.2041 0.1428 -3.9459 -1.1079

Report data Creative Commons License
This HTML file Creative Commons License