GENERAL INFO

Title: 000290500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3S
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: -1044.23257037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9534 -4.9350 2.2996 8.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5018 -78.3207 -92.4534 -12.4319 2.0618 -2.3606

JOB |

Energies

Energy Value Units
SCF Done: -1044.23261202 Eh
Zero-point correction 0.195445 Eh
Thermal correction to Energy 0.211596 Eh
Thermal correction to Enthalpy 0.212540 Eh
Thermal correction to Gibbs Free Energy 0.150173 Eh
Sum of electronic and zero-point Energies -1044.037167 Eh
Sum of electronic and thermal Energies -1044.021016 Eh
Sum of electronic and thermal Enthalpies -1044.020072 Eh
Sum of electronic and thermal Free Energies -1044.082439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1822 -4.2397 2.9046 8.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7218 -77.1340 -92.8249 -9.9651 3.6827 -3.2853

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