GENERAL INFO

Title: 000208312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1213.63183311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1086 -2.0683 -2.1853 6.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0769 -137.5616 -112.6422 -11.3772 8.2007 1.5534

JOB |

Energies

Energy Value Units
SCF Done: -1213.63174775 Eh
Zero-point correction 0.226245 Eh
Thermal correction to Energy 0.245800 Eh
Thermal correction to Enthalpy 0.246744 Eh
Thermal correction to Gibbs Free Energy 0.173898 Eh
Sum of electronic and zero-point Energies -1213.405502 Eh
Sum of electronic and thermal Energies -1213.385948 Eh
Sum of electronic and thermal Enthalpies -1213.385004 Eh
Sum of electronic and thermal Free Energies -1213.457850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6035 3.2808 -2.0504 6.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4799 -129.2548 -110.8389 -19.1010 -4.0700 3.6971

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