GENERAL INFO

Title: 000292581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2S2
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: -1498.46573560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5895 1.7089 -4.0964 7.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1990 -105.4219 -119.2824 5.0296 17.1117 1.6876

JOB |

Energies

Energy Value Units
SCF Done: -1498.46574430 Eh
Zero-point correction 0.221367 Eh
Thermal correction to Energy 0.240170 Eh
Thermal correction to Enthalpy 0.241114 Eh
Thermal correction to Gibbs Free Energy 0.172512 Eh
Sum of electronic and zero-point Energies -1498.244378 Eh
Sum of electronic and thermal Energies -1498.225574 Eh
Sum of electronic and thermal Enthalpies -1498.224630 Eh
Sum of electronic and thermal Free Energies -1498.293232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4912 1.8088 4.1855 7.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3017 -105.3915 -120.4559 -4.6668 17.7029 -1.5741

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