GENERAL INFO

Title: 000152794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -890.758517198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0662 -1.9847 -0.1095 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3557 -65.7711 -72.9094 -1.8613 7.4597 2.3313

JOB |

Energies

Energy Value Units
SCF Done: -890.758486199 Eh
Zero-point correction 0.138348 Eh
Thermal correction to Energy 0.149178 Eh
Thermal correction to Enthalpy 0.150122 Eh
Thermal correction to Gibbs Free Energy 0.100720 Eh
Sum of electronic and zero-point Energies -890.620138 Eh
Sum of electronic and thermal Energies -890.609309 Eh
Sum of electronic and thermal Enthalpies -890.608364 Eh
Sum of electronic and thermal Free Energies -890.657767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9569 2.1865 0.2190 4.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2931 -64.2618 -74.5284 1.1792 -8.5980 0.8756

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