GENERAL INFO

Title: 000210995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3S
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: -1197.76644438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -1.2557 -2.7093 3.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1065 -99.1977 -119.4041 -10.5551 -5.9038 -1.1722

JOB |

Energies

Energy Value Units
SCF Done: -1197.76644456 Eh
Zero-point correction 0.243069 Eh
Thermal correction to Energy 0.261926 Eh
Thermal correction to Enthalpy 0.262870 Eh
Thermal correction to Gibbs Free Energy 0.195781 Eh
Sum of electronic and zero-point Energies -1197.523376 Eh
Sum of electronic and thermal Energies -1197.504519 Eh
Sum of electronic and thermal Enthalpies -1197.503575 Eh
Sum of electronic and thermal Free Energies -1197.570664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7595 1.7482 2.3860 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4665 -99.9168 -116.4750 11.5243 4.5431 -3.7745

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