GENERAL INFO

Title: 000265300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O2S
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: -1248.05313312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9733 0.0172 -0.0879 0.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6707 -115.5026 -115.7855 15.7607 -3.1533 -4.0076

JOB |

Energies

Energy Value Units
SCF Done: -1248.05313023 Eh
Zero-point correction 0.240509 Eh
Thermal correction to Energy 0.258242 Eh
Thermal correction to Enthalpy 0.259187 Eh
Thermal correction to Gibbs Free Energy 0.193901 Eh
Sum of electronic and zero-point Energies -1247.812621 Eh
Sum of electronic and thermal Energies -1247.794888 Eh
Sum of electronic and thermal Enthalpies -1247.793944 Eh
Sum of electronic and thermal Free Energies -1247.859229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9771 -0.0124 0.0300 0.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2230 -115.2333 -115.5045 -15.3649 3.2151 -4.9550

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