GENERAL INFO

Title: 000066617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -965.748504439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9913 1.7372 0.9739 5.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3157 -66.2376 -85.2130 5.7408 6.5518 -3.7979

JOB |

Energies

Energy Value Units
SCF Done: -965.748497796 Eh
Zero-point correction 0.141232 Eh
Thermal correction to Energy 0.154155 Eh
Thermal correction to Enthalpy 0.155099 Eh
Thermal correction to Gibbs Free Energy 0.102746 Eh
Sum of electronic and zero-point Energies -965.607265 Eh
Sum of electronic and thermal Energies -965.594343 Eh
Sum of electronic and thermal Enthalpies -965.593399 Eh
Sum of electronic and thermal Free Energies -965.645752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0189 1.4893 1.2129 5.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2944 -65.2144 -86.0929 4.5163 6.5260 -2.3762

Report data Creative Commons License
This HTML file Creative Commons License