GENERAL INFO

Title: 000047615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3 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: -1044.42297254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6532 0.9480 2.1353 6.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4194 -93.9205 -92.8604 1.9230 0.8987 3.3657

JOB |

Energies

Energy Value Units
SCF Done: -1044.42297989 Eh
Zero-point correction 0.199348 Eh
Thermal correction to Energy 0.214488 Eh
Thermal correction to Enthalpy 0.215432 Eh
Thermal correction to Gibbs Free Energy 0.154494 Eh
Sum of electronic and zero-point Energies -1044.223632 Eh
Sum of electronic and thermal Energies -1044.208492 Eh
Sum of electronic and thermal Enthalpies -1044.207548 Eh
Sum of electronic and thermal Free Energies -1044.268486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5457 2.2113 1.3303 6.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6487 -94.1871 -90.6552 -7.5368 2.7997 1.4998

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