GENERAL INFO

Title: 000278289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177090
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: -1197.73028272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2947 0.3940 -1.4707 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7456 -133.5822 -111.4060 14.5524 -12.0949 4.1800

JOB |

Energies

Energy Value Units
SCF Done: -1197.73033532 Eh
Zero-point correction 0.248253 Eh
Thermal correction to Energy 0.264524 Eh
Thermal correction to Enthalpy 0.265469 Eh
Thermal correction to Gibbs Free Energy 0.201465 Eh
Sum of electronic and zero-point Energies -1197.482083 Eh
Sum of electronic and thermal Energies -1197.465811 Eh
Sum of electronic and thermal Enthalpies -1197.464867 Eh
Sum of electronic and thermal Free Energies -1197.528870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5821 0.2222 0.9318 2.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9314 -125.6647 -108.9046 -16.7705 -2.5612 6.6451

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