GENERAL INFO

Title: 000134374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 1 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: -816.771188676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4196 -0.0750 0.2736 6.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1256 -61.3402 -66.6217 7.5300 -0.9927 -1.3720

JOB |

Energies

Energy Value Units
SCF Done: -816.771180694 Eh
Zero-point correction 0.157178 Eh
Thermal correction to Energy 0.167923 Eh
Thermal correction to Enthalpy 0.168867 Eh
Thermal correction to Gibbs Free Energy 0.120673 Eh
Sum of electronic and zero-point Energies -816.614003 Eh
Sum of electronic and thermal Energies -816.603258 Eh
Sum of electronic and thermal Enthalpies -816.602314 Eh
Sum of electronic and thermal Free Energies -816.650507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4145 0.3138 -0.2226 6.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5940 -61.6800 -66.9266 8.9364 -0.8996 1.3607

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