GENERAL INFO

Title: 000137627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -895.311524917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8307 -2.2776 -5.3834 6.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3360 -75.5501 -88.0526 -4.2427 -5.4973 -2.8564

JOB |

Energies

Energy Value Units
SCF Done: -895.311492568 Eh
Zero-point correction 0.141036 Eh
Thermal correction to Energy 0.153242 Eh
Thermal correction to Enthalpy 0.154186 Eh
Thermal correction to Gibbs Free Energy 0.101351 Eh
Sum of electronic and zero-point Energies -895.170456 Eh
Sum of electronic and thermal Energies -895.158250 Eh
Sum of electronic and thermal Enthalpies -895.157306 Eh
Sum of electronic and thermal Free Energies -895.210141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 -4.6458 -3.3646 6.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5201 -78.3195 -82.0442 -6.3190 -2.8828 -5.6786

Report data Creative Commons License
This HTML file Creative Commons License