GENERAL INFO

Title: 000095131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 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: -1058.56329195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3593 -1.7301 1.0832 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1224 -85.0765 -104.2660 7.8531 11.8882 3.8483

JOB |

Energies

Energy Value Units
SCF Done: -1058.56328298 Eh
Zero-point correction 0.204809 Eh
Thermal correction to Energy 0.219683 Eh
Thermal correction to Enthalpy 0.220628 Eh
Thermal correction to Gibbs Free Energy 0.158685 Eh
Sum of electronic and zero-point Energies -1058.358474 Eh
Sum of electronic and thermal Energies -1058.343600 Eh
Sum of electronic and thermal Enthalpies -1058.342655 Eh
Sum of electronic and thermal Free Energies -1058.404598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3086 1.4466 1.4519 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8078 -84.0849 -104.8506 9.9818 -9.2442 0.1768

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