GENERAL INFO

Title: 000066803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 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: -1251.76003569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1131 2.7037 -0.1837 9.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3252 -105.0831 -121.4881 15.4593 -5.9790 2.3004

JOB |

Energies

Energy Value Units
SCF Done: -1251.76005186 Eh
Zero-point correction 0.237047 Eh
Thermal correction to Energy 0.256158 Eh
Thermal correction to Enthalpy 0.257102 Eh
Thermal correction to Gibbs Free Energy 0.188937 Eh
Sum of electronic and zero-point Energies -1251.523005 Eh
Sum of electronic and thermal Energies -1251.503894 Eh
Sum of electronic and thermal Enthalpies -1251.502950 Eh
Sum of electronic and thermal Free Energies -1251.571115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0904 2.7430 0.4859 9.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6195 -105.0700 -121.9301 -14.1727 -6.8491 -1.5460

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