GENERAL INFO

Title: 000264648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3S
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: -988.937994897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3675 0.2182 -2.9919 5.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5479 -84.3557 -87.4214 -11.3224 -13.6585 -1.7690

JOB |

Energies

Energy Value Units
SCF Done: -988.938004042 Eh
Zero-point correction 0.180083 Eh
Thermal correction to Energy 0.194407 Eh
Thermal correction to Enthalpy 0.195351 Eh
Thermal correction to Gibbs Free Energy 0.139513 Eh
Sum of electronic and zero-point Energies -988.757921 Eh
Sum of electronic and thermal Energies -988.743597 Eh
Sum of electronic and thermal Enthalpies -988.742653 Eh
Sum of electronic and thermal Free Energies -988.798491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3291 0.0091 3.0547 5.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2898 -84.5435 -87.5757 12.0454 11.9231 -1.8215

Report data Creative Commons License
This HTML file Creative Commons License