GENERAL INFO

Title: 000264738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3S
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: -1283.96454569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0091 -2.9936 0.1153 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5378 -124.2886 -106.7731 3.8511 -3.6961 1.7751

JOB |

Energies

Energy Value Units
SCF Done: -1283.96455243 Eh
Zero-point correction 0.219505 Eh
Thermal correction to Energy 0.235753 Eh
Thermal correction to Enthalpy 0.236697 Eh
Thermal correction to Gibbs Free Energy 0.175984 Eh
Sum of electronic and zero-point Energies -1283.745048 Eh
Sum of electronic and thermal Energies -1283.728799 Eh
Sum of electronic and thermal Enthalpies -1283.727855 Eh
Sum of electronic and thermal Free Energies -1283.788568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1076 2.7395 1.0324 3.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0498 -123.3781 -108.1504 -6.4585 1.3629 -5.2751

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